4,4-difluorocyclohexan-1-amine

• ChemBase ID: 262817
• Molecular Formular: C6H11F2N
• Molecular Mass: 135.1550464
• Monoisotopic Mass: 135.0859558
• SMILES: C1(F)(F)CCC(N)CC1
• Canonical SMILES: NC1CCC(CC1)(F)F
• InChI: InChI=1S/C6H11F2N/c7-6(8)3-1-5(9)2-4-6/h5H,1-4,9H2
• InChIKey: MQOFXVWAFFJFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluorocyclohexan-1-amine
• IUPAC Traditional name: 4,4-difluorocyclohexan-1-amine
• Synonyms: 4,4-DIFLUOROCYCLOHEXANAMINE; 4,4-difluorocyclohexan-1-amine

Database IDs

• CAS Number: 458566-84-2
• MDL Number: MFCD06409984
• PubChem SID: 164318727
• PubChem CID: 3847030

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.3671286
• LogD (pH = 7.4): -2.07616
• Log P: 0.66066784
• Molar Refractivity: 31.5288 cm^3
• Polarizability: 12.086794 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.753

Product Information

• Purity: 95%; 98%