Estra-1,3,5(10)-trien-17-amine, 3-methoxy-N-((3-(trifluoromethyl)phenyl)methyl)-, (17beta)-

HCID 150574

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Basic information

CAS: 112648-26-7
Standard SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCc3cccc(C(F)(F)F)c3)CC[C@@H]12
InChIKey: KVEJLPFDAKDLEH-JMTTVTNBSA-N
Molecular formula: C27H32F3NO
Average molar mass: 443.5 g/mol
Monoisotopic mass: 443.24359913

Names & identifiers

Preferred name: Estra-1,3,5(10)-trien-17-amine, 3-methoxy-N-((3-(trifluoromethyl)phenyl)methyl)-, (17beta)-
IUPAC: (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine

Names & synonyms

112648-26-73-Methoxy-N-((3-(trifluoromethyl)phenyl)methyl)estra-1,3,5(10)-trien-17-amine (17beta)-Estra-1,3,5(10)-trien-17-amine, 3-methoxy-N-((3-(trifluoromethyl)phenyl)methyl)-, (17beta)-SCHEMBL8923479DTXSID409208593-Methoxy-N-{[3-(trifluoromethyl)phenyl]methyl}estra-1(10),2,4-trien-17-amine3-Methoxy-N-{[3-(trifluoromethyl)phenyl]methyl}estra-1(10),2,4-trien-17beta-amine

Database identifiers

CAS: 112648-26-7
PubChem CID: 150574
DTXSID: DTXSID40920859

Properties

Computed structural properties

XLogP: 5.7
Topological polar surface area: 21.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 32
Formal charge: 0
Complexity: 653

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