methyl[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine

• ChemBase ID: 6084
• Molecular Formular: C17H18F3NO
• Molecular Mass: 309.3261296
• Monoisotopic Mass: 309.13404886
• SMILES: FC(F)(F)c1ccc(cc1)O[C@H](CCNC)c1ccccc1
• Canonical SMILES: CNCC[C@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m1/s1
• InChIKey: RTHCYVBBDHJXIQ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine
• IUPAC Traditional name: methyl[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine
• Synonyms: (3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

Database IDs

• PubChem SID: 160969509; 99444943
• PubChem CID: 1548970

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.967355
• LogD (pH = 7.4): 1.8271408
• Log P: 4.1732197
• Molar Refractivity: 80.3675 cm^3
• Polarizability: 30.439018 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.09
• LOG S: -5.26
• Solubility (Water): 1.70e-03 g/l

DETAILS

DrugBank - DB08472

Drug information: experimental