2-[2-(trifluoromethoxy)phenyl]cyclopropan-1-amine hydrochloride

• ChemBase ID: 278832
• Molecular Formular: C10H11ClF3NO
• Molecular Mass: 253.6486496
• Monoisotopic Mass: 253.04812632
• SMILES: C1(CC1N)c1c(OC(F)(F)F)cccc1.Cl
• Canonical SMILES: NC1CC1c1ccccc1OC(F)(F)F.Cl
• InChI: InChI=1S/C10H10F3NO.ClH/c11-10(12,13)15-9-4-2-1-3-6(9)7-5-8(7)14;/h1-4,7-8H,5,14H2;1H
• InChIKey: BXICBEGHRKQLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethoxy)phenyl]cyclopropan-1-amine hydrochloride
• IUPAC Traditional name: 2-[2-(trifluoromethoxy)phenyl]cyclopropan-1-amine hydrochloride
• Synonyms: 2-[2-(trifluoromethoxy)phenyl]cyclopropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD20233535
• PubChem SID: 164334742
• PubChem CID: 54595008

CALCULATED PROPERTIES

• Log P: 2.769994
• Molar Refractivity: 44.7669 cm^3
• Polarizability: 18.417257 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22071517
• LogD (pH = 7.4): 0.69531846

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.106

Product Information

• Purity: 95%