3-[4-(trifluoromethyl)phenyl]cyclobutan-1-amine hydrochloride

• ChemBase ID: 272720
• Molecular Formular: C11H13ClF3N
• Molecular Mass: 251.6758296
• Monoisotopic Mass: 251.06886176
• SMILES: C(c1ccc(C2CC(C2)N)cc1)(F)(F)F.Cl
• Canonical SMILES: NC1CC(C1)c1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C11H12F3N.ClH/c12-11(13,14)9-3-1-7(2-4-9)8-5-10(15)6-8;/h1-4,8,10H,5-6,15H2;1H
• InChIKey: GMNMPALGPKPXTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]cyclobutan-1-amine hydrochloride
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]cyclobutan-1-amine hydrochloride
• Synonyms: 3-[4-(trifluoromethyl)phenyl]cyclobutan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18380747
• PubChem SID: 164328630
• PubChem CID: 50988667

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.43711367
• LogD (pH = 7.4): 0.074509844
• Log P: 2.583346
• Molar Refractivity: 52.3483 cm^3
• Polarizability: 19.453651 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.54

Product Information

• Purity: 95%