[(2-fluorophenyl)methyl](prop-2-en-1-yl)amine

• ChemBase ID: 13599
• Molecular Formular: C10H12FN
• Molecular Mass: 165.2073832
• Monoisotopic Mass: 165.09537761
• SMILES: C(c1c(cccc1)F)NCC=C
• Canonical SMILES: C=CCNCc1ccccc1F
• InChI: InChI=1S/C10H12FN/c1-2-7-12-8-9-5-3-4-6-10(9)11/h2-6,12H,1,7-8H2
• InChIKey: RGDCZMFWIHVJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-fluorophenyl)methyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [(2-fluorophenyl)methyl](prop-2-en-1-yl)amine
• Synonyms: Allyl-(2-fluoro-benzyl)-amine

Database IDs

• MDL Number: MFCD04035021
• PubChem SID: 160976906
• PubChem CID: 3154545

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.25318468
• LogD (pH = 7.4): 1.4655893
• Log P: 2.4055464
• Molar Refractivity: 48.6851 cm^3
• Polarizability: 18.625233 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false