4-tert-butyl-1-(trifluoromethyl)cycloheptan-1-amine

• ChemBase ID: 246065
• Molecular Formular: C12H22F3N
• Molecular Mass: 237.3049896
• Monoisotopic Mass: 237.17043437
• SMILES: C(C1(CCC(C(C)(C)C)CCC1)N)(F)(F)F
• Canonical SMILES: CC(C1CCCC(CC1)(N)C(F)(F)F)(C)C
• InChI: InChI=1S/C12H22F3N/c1-10(2,3)9-5-4-7-11(16,8-6-9)12(13,14)15/h9H,4-8,16H2,1-3H3
• InChIKey: JQLDMVFQXHBNML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-1-(trifluoromethyl)cycloheptan-1-amine
• IUPAC Traditional name: 4-tert-butyl-1-(trifluoromethyl)cycloheptan-1-amine
• Synonyms: 4-tert-butyl-1-(trifluoromethyl)cycloheptan-1-amine

Database IDs

• MDL Number: MFCD21160960
• PubChem SID: 164301975
• PubChem CID: 65094994

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3175776
• LogD (pH = 7.4): 3.8042774
• Log P: 3.8158994
• Molar Refractivity: 59.047 cm^3
• Polarizability: 22.819113 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.465

Product Information

• Purity: null%