N-benzyl-1-(trifluoromethyl)cyclohexan-1-amine

• ChemBase ID: 249090
• Molecular Formular: C14H18F3N
• Molecular Mass: 257.2946296
• Monoisotopic Mass: 257.13913424
• SMILES: C(C1(NCc2ccccc2)CCCCC1)(F)(F)F
• Canonical SMILES: FC(C1(NCc2ccccc2)CCCCC1)(F)F
• InChI: InChI=1S/C14H18F3N/c15-14(16,17)13(9-5-2-6-10-13)18-11-12-7-3-1-4-8-12/h1,3-4,7-8,18H,2,5-6,9-11H2
• InChIKey: MIJXHNBXIQPIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-(trifluoromethyl)cyclohexan-1-amine
• IUPAC Traditional name: N-benzyl-1-(trifluoromethyl)cyclohexan-1-amine
• Synonyms: N-benzyl-1-(trifluoromethyl)cyclohexan-1-amine

Database IDs

• PubChem SID: 164305000
• PubChem CID: 25146255

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9948947
• LogD (pH = 7.4): 4.206244
• Log P: 4.20973
• Molar Refractivity: 65.6599 cm^3
• Polarizability: 25.001673 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.234

Product Information

• Purity: 95%