N-({5-[2-(trifluoromethyl)phenyl]furan-2-yl}methyl)cyclopropanamine hydrochloride

• ChemBase ID: 262475
• Molecular Formular: C15H15ClF3NO
• Molecular Mass: 317.7339096
• Monoisotopic Mass: 317.07942645
• SMILES: c1(oc(cc1)CNC1CC1)c1c(C(F)(F)F)cccc1.Cl
• Canonical SMILES: FC(c1ccccc1c1ccc(o1)CNC1CC1)(F)F.Cl
• InChI: InChI=1S/C15H14F3NO.ClH/c16-15(17,18)13-4-2-1-3-12(13)14-8-7-11(20-14)9-19-10-5-6-10;/h1-4,7-8,10,19H,5-6,9H2;1H
• InChIKey: BZEILXJNSCYRIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[2-(trifluoromethyl)phenyl]furan-2-yl}methyl)cyclopropanamine hydrochloride
• IUPAC Traditional name: N-({5-[2-(trifluoromethyl)phenyl]furan-2-yl}methyl)cyclopropanamine hydrochloride
• Synonyms: N-({5-[2-(trifluoromethyl)phenyl]furan-2-yl}methyl)cyclopropanamine hydrochloride

Database IDs

• MDL Number: MFCD12913175
• PubChem SID: 164318385
• PubChem CID: 45792084

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7833238
• LogD (pH = 7.4): 2.487683
• Log P: 3.5024807
• Molar Refractivity: 69.8955 cm^3
• Polarizability: 27.261301 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 4.251

Product Information

• Purity: 95%