TL;DR: Benz(a)anthracene, 10-fluoro-1,2,3,4-tetrahydro-7-(iodomethyl)-12-methyl- (CAS 114636-21-4) is a chemical compound with molecular formula C20H18FI and molecular weight 404.04373 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
10-fluoro-7-(iodomethyl)-12-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene
Also Known As: 10-fluoro-7-(iodomethyl)-12-methyl-1,2,3,4-tetrahydrotetraphene, Benz(a)anthracene, 10-fluoro-1,2,3,4-tetrahydro-7-(iodomethyl)-12-methyl-, 10-fluoro-7-(iodomethyl)-12-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene, 10-fluoro-1,2,3,4,7,12-hexahydro-7,12-dimethylbenzanthracene-7,12-diol
| Molecular Formula | C20H18FI |
| Molecular Weight | 404.04373 g/mol |
| XLogP | 7.3 |
| Topological Polar Surface Area (TPSA) | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 404.04373 Da |
| Heavy Atoms | 22 |
| Complexity | 397.0 |
| SMILES | CC1=C2C=C(C=CC2=C(C3=C1C4=C(CCCC4)C=C3)CI)F |
| InChIKey | QMJCKAZFOBLWLC-UHFFFAOYSA-N |
The XLogP value of 7.3 indicates that Benz(a)anthracene, 10-fluoro-1,2,3,4-tetrahydro-7-(iodomethyl)-12-methyl- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 0.0 Ų, Benz(a)anthracene, 10-fluoro-1,2,3,4-tetrahydro-7-(iodomethyl)-12-methyl- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benz(a)anthracene, 10-fluoro-1,2,3,4-tetrahydro-7-(iodomethyl)-12-methyl- has 0 hydrogen bond donor(s) and 1 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of Benz(a)anthracene, 10-fluoro-1,2,3,4-tetrahydro-7-(iodomethyl)-12-methyl- is 114636-21-4.
The molecular formula of Benz(a)anthracene, 10-fluoro-1,2,3,4-tetrahydro-7-(iodomethyl)-12-methyl- is C20H18FI.
The molecular weight of Benz(a)anthracene, 10-fluoro-1,2,3,4-tetrahydro-7-(iodomethyl)-12-methyl- is 404.04373 g/mol.
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