2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine

• ChemBase ID: 246103
• Molecular Formular: C13H16F3N
• Molecular Mass: 243.2680496
• Monoisotopic Mass: 243.12348418
• SMILES: C(c1c(C2C(N)CCCC2)cccc1)(F)(F)F
• Canonical SMILES: NC1CCCCC1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H16F3N/c14-13(15,16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1,3,5,7,10,12H,2,4,6,8,17H2
• InChIKey: PUQDPGWQKAXIJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine
• IUPAC Traditional name: 2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine
• Synonyms: 2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine

Database IDs

• MDL Number: MFCD17536256
• PubChem SID: 164302013
• PubChem CID: 62800999

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5322461
• LogD (pH = 7.4): 1.0937136
• Log P: 3.550437
• Molar Refractivity: 61.4733 cm^3
• Polarizability: 23.090982 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.808

Product Information

• Purity: 95%