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

• ChemBase ID: 246733
• Molecular Formular: C12H23ClF3N
• Molecular Mass: 273.7659296
• Monoisotopic Mass: 273.14711208
• SMILES: C(C1(CCC(C(C)(C)C)CCC1)N)(F)(F)F.Cl
• Canonical SMILES: CC(C1CCCC(CC1)(N)C(F)(F)F)(C)C.Cl
• InChI: InChI=1S/C12H22F3N.ClH/c1-10(2,3)9-5-4-7-11(16,8-6-9)12(13,14)15;/h9H,4-8,16H2,1-3H3;1H
• InChIKey: VPUFKJHILDHAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302643
• PubChem CID: 71758063

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: 95%