1-(trifluoromethyl)cycloheptan-1-amine

• ChemBase ID: 282268
• Molecular Formular: C8H14F3N
• Molecular Mass: 181.1986696
• Monoisotopic Mass: 181.10783411
• SMILES: C(C1(N)CCCCCC1)(F)(F)F
• Canonical SMILES: FC(C1(N)CCCCCC1)(F)F
• InChI: InChI=1S/C8H14F3N/c9-8(10,11)7(12)5-3-1-2-4-6-7/h1-6,12H2
• InChIKey: KIGQQSJOZKCYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethyl)cycloheptan-1-amine
• IUPAC Traditional name: 1-(trifluoromethyl)cycloheptan-1-amine
• Synonyms: 1-(trifluoromethyl)cycloheptan-1-amine

Database IDs

• MDL Number: MFCD17977160
• PubChem SID: 180667799
• PubChem CID: 50989634

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9987056
• LogD (pH = 7.4): 2.485615
• Log P: 2.4972453
• Molar Refractivity: 40.8737 cm^3
• Polarizability: 15.575838 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.619

Product Information

• Purity: 95%