2-[1-(4-fluorophenyl)-N-methylformamido]acetic acid

• ChemBase ID: 262969
• Molecular Formular: C10H10FNO3
• Molecular Mass: 211.1897032
• Monoisotopic Mass: 211.06447141
• SMILES: C(=O)(N(CC(=O)O)C)c1ccc(cc1)F
• Canonical SMILES: CN(C(=O)c1ccc(cc1)F)CC(=O)O
• InChI: InChI=1S/C10H10FNO3/c1-12(6-9(13)14)10(15)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,13,14)
• InChIKey: YSKWGOCVDOEFKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-fluorophenyl)-N-methylformamido]acetic acid
• IUPAC Traditional name: [1-(4-fluorophenyl)-N-methylformamido]acetic acid
• Synonyms: 2-[(4-fluorophenyl)-N-methylformamido]acetic acid

Database IDs

• MDL Number: MFCD09046583
• PubChem SID: 164318879
• PubChem CID: 16774208

CALCULATED PROPERTIES

• Acid pKa: 3.317107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2747062
• LogD (pH = 7.4): -2.5305023
• Log P: 0.8919235
• Molar Refractivity: 51.2308 cm^3
• Polarizability: 19.007133 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.042

Product Information

• Purity: 95%