1-(diphenylmethyl)-3-(trifluoromethyl)azetidin-3-ol

• ChemBase ID: 65359
• Molecular Formular: C17H16F3NO
• Molecular Mass: 307.3102496
• Monoisotopic Mass: 307.1183988
• SMILES: C1C(CN1C(c1ccccc1)c1ccccc1)(C(F)(F)F)O
• Canonical SMILES: FC(C1(O)CN(C1)C(c1ccccc1)c1ccccc1)(F)F
• InChI: InChI=1S/C17H16F3NO/c18-17(19,20)16(22)11-21(12-16)15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,22H,11-12H2
• InChIKey: WGGVLWJKPPOWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylmethyl)-3-(trifluoromethyl)azetidin-3-ol
• IUPAC Traditional name: 1-(diphenylmethyl)-3-(trifluoromethyl)azetidin-3-ol
• Synonyms: 1-Benzhydryl-3-(trifluoromethyl)azetidin-3-ol

Database IDs

• CAS Number: 848192-92-7
• MDL Number: MFCD18839240
• PubChem SID: 162031098
• PubChem CID: 57639121

CALCULATED PROPERTIES

• Acid pKa: 10.563443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4743323
• LogD (pH = 7.4): 3.7695837
• Log P: 3.7758877
• Molar Refractivity: 78.2167 cm^3
• Polarizability: 29.687162 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%