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

• ChemBase ID: 279071
• Molecular Formular: C10H12FNO2
• Molecular Mass: 197.2061832
• Monoisotopic Mass: 197.08520685
• SMILES: C(=O)(CCNc1cc(F)ccc1)OC
• Canonical SMILES: COC(=O)CCNc1cccc(c1)F
• InChI: InChI=1S/C10H12FNO2/c1-14-10(13)5-6-12-9-4-2-3-8(11)7-9/h2-4,7,12H,5-6H2,1H3
• InChIKey: OCZMIXKRODAPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11652298
• PubChem SID: 164334981
• PubChem CID: 43174204

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4381557
• LogD (pH = 7.4): 1.4494698
• Log P: 1.449616
• Molar Refractivity: 52.0213 cm^3
• Polarizability: 19.30581 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.219

Product Information

• Purity: 95%