methyl 3-[(4-fluorophenyl)amino]propanoate

• ChemBase ID: 124846
• Molecular Formular: C10H12FNO2
• Molecular Mass: 197.2061832
• Monoisotopic Mass: 197.08520685
• SMILES: C(=O)(CCNc1ccc(F)cc1)OC
• Canonical SMILES: COC(=O)CCNc1ccc(cc1)F
• InChI: InChI=1S/C10H12FNO2/c1-14-10(13)6-7-12-9-4-2-8(11)3-5-9/h2-5,12H,6-7H2,1H3
• InChIKey: AHVDRMRPNGCKHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4-fluorophenyl)amino]propanoate
• IUPAC Traditional name: methyl 3-[(4-fluorophenyl)amino]propanoate
• Synonyms: methyl 3-((4-fluorophenyl)amino)propanoate

Database IDs

• PubChem SID: 162219199
• PubChem CID: 43365410

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.370202
• LogD (pH = 7.4): 1.4485197
• Log P: 1.449616
• Molar Refractivity: 52.0213 cm^3
• Polarizability: 19.30566 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true