{2-[3-(trifluoromethyl)phenyl]cyclopropyl}methanamine hydrochloride

• ChemBase ID: 284124
• Molecular Formular: C11H13ClF3N
• Molecular Mass: 251.6758296
• Monoisotopic Mass: 251.06886176
• SMILES: C1(CC1CN)c1cc(C(F)(F)F)ccc1.Cl
• Canonical SMILES: NCC1CC1c1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C11H12F3N.ClH/c12-11(13,14)9-3-1-2-7(4-9)10-5-8(10)6-15;/h1-4,8,10H,5-6,15H2;1H
• InChIKey: OCWIKOKDXHQKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(trifluoromethyl)phenyl]cyclopropyl}methanamine hydrochloride
• IUPAC Traditional name: {2-[3-(trifluoromethyl)phenyl]cyclopropyl}methanamine hydrochloride
• Synonyms: {2-[3-(trifluoromethyl)phenyl]cyclopropyl}methanamine hydrochloride

Database IDs

• MDL Number: MFCD20502071
• PubChem SID: 180669655
• PubChem CID: 54595873

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.56637
• LogD (pH = 7.4): -0.047809534
• Log P: 2.45379
• Molar Refractivity: 52.4781 cm^3
• Polarizability: 19.45366 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.6

Product Information

• Purity: 95%