4-(propan-2-yl)-1-(trifluoromethyl)cycloheptan-1-amine hydrochloride

• ChemBase ID: 246710
• Molecular Formular: C11H21ClF3N
• Molecular Mass: 259.7393496
• Monoisotopic Mass: 259.13146202
• SMILES: C(C1(CCC(C(C)C)CCC1)N)(F)(F)F.Cl
• Canonical SMILES: CC(C1CCCC(CC1)(N)C(F)(F)F)C.Cl
• InChI: InChI=1S/C11H20F3N.ClH/c1-8(2)9-4-3-6-10(15,7-5-9)11(12,13)14;/h8-9H,3-7,15H2,1-2H3;1H
• InChIKey: NVMHCYQIQKBSFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-1-(trifluoromethyl)cycloheptan-1-amine hydrochloride
• IUPAC Traditional name: 4-isopropyl-1-(trifluoromethyl)cycloheptan-1-amine hydrochloride
• Synonyms: 4-(propan-2-yl)-1-(trifluoromethyl)cycloheptan-1-amine hydrochloride

Database IDs

• PubChem SID: 164302620
• PubChem CID: 71758055

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.017527
• LogD (pH = 7.4): 3.5042303
• Log P: 3.5158522
• Molar Refractivity: 54.5719 cm^3
• Polarizability: 21.00105 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 4.066

Product Information

• Purity: 95%