N-(2,2,2-trifluoroethyl)cyclobutanamine hydrochloride

• ChemBase ID: 235250
• Molecular Formular: C6H11ClF3N
• Molecular Mass: 189.6064496
• Monoisotopic Mass: 189.0532117
• SMILES: C(CNC1CCC1)(F)(F)F.Cl
• Canonical SMILES: FC(CNC1CCC1)(F)F.Cl
• InChI: InChI=1S/C6H10F3N.ClH/c7-6(8,9)4-10-5-2-1-3-5;/h5,10H,1-4H2;1H
• InChIKey: HRMVCAOWVABWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trifluoroethyl)cyclobutanamine hydrochloride
• IUPAC Traditional name: N-(2,2,2-trifluoroethyl)cyclobutanamine hydrochloride
• Synonyms: N-(2,2,2-trifluoroethyl)cyclobutanamine hydrochloride

Database IDs

• MDL Number: MFCD22056387
• PubChem SID: 164291160
• PubChem CID: 71755465

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4411061
• LogD (pH = 7.4): 1.6685221
• Log P: 1.672351
• Molar Refractivity: 31.9557 cm^3
• Polarizability: 11.997502 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.188

Product Information

• Purity: 95%