(4,4-difluorocyclohexyl)methanamine

• ChemBase ID: 52882
• Molecular Formular: C7H13F2N
• Molecular Mass: 149.1816264
• Monoisotopic Mass: 149.10160586
• SMILES: NCC1CCC(CC1)(F)F
• Canonical SMILES: NCC1CCC(CC1)(F)F
• InChI: InChI=1S/C7H13F2N/c8-7(9)3-1-6(5-10)2-4-7/h6H,1-5,10H2
• InChIKey: XAAFYIOYLLPWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,4-difluorocyclohexyl)methanamine
• IUPAC Traditional name: (4,4-difluorocyclohexyl)methanamine
• Synonyms: (4,4-Difluorocyclohexyl)methylamine; (4,4-difluorocyclohexyl)methanamine

Database IDs

• CAS Number: 810659-05-3
• MDL Number: MFCD11113217
• PubChem SID: 162057645
• PubChem CID: 15604494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0486047
• LogD (pH = 7.4): -1.6375676
• Log P: 0.9756806
• Molar Refractivity: 36.2596 cm^3
• Polarizability: 13.897767 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%