N-[(3-fluorophenyl)methyl]cyclopropanamine

• ChemBase ID: 255606
• Molecular Formular: C10H12FN
• Molecular Mass: 165.2073832
• Monoisotopic Mass: 165.09537761
• SMILES: C1(CC1)NCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNC1CC1
• InChI: InChI=1S/C10H12FN/c11-9-3-1-2-8(6-9)7-12-10-4-5-10/h1-3,6,10,12H,4-5,7H2
• InChIKey: RVYCJKKWPAMTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]cyclopropanamine
• Synonyms: N-(3-Fluorobenzyl)cyclopropylamine; N-Cyclopropyl-3-fluorobenzylamine; N-[(3-fluorophenyl)methyl]cyclopropanamine

Database IDs

• CAS Number: 920479-31-8
• MDL Number: MFCD08060645
• PubChem SID: 164311516
• PubChem CID: 16773956

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9622761
• LogD (pH = 7.4): 0.38467833
• Log P: 2.139861
• Molar Refractivity: 46.7336 cm^3
• Polarizability: 18.13545 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.007

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501

Product Information

• Purity: 95%; 97%