(2R)-2-fluoro-4-methylpentanoic acid

• ChemBase ID: 99290
• Molecular Formular: C6H11FO2
• Molecular Mass: 134.1487432
• Monoisotopic Mass: 134.07430781
• SMILES: OC(=O)[C@@H](CC(C)C)F
• Canonical SMILES: F[C@@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C6H11FO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m1/s1
• InChIKey: XJSHQHONRQJNKY-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-fluoro-4-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-fluoro-4-methylpentanoic acid
• Synonyms: (2S)-2-Fluoro-3-isopropylpropanoic acid; (2S)-2-Fluoro-4-methylpentanoic acid

Database IDs

• CAS Number: 126957-44-6
• PubChem SID: 162085571
• PubChem CID: 71299645

CALCULATED PROPERTIES

• Acid pKa: 4.1666307
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.32305667
• LogD (pH = 7.4): -1.3825091
• Log P: 1.6733724
• Molar Refractivity: 30.8213 cm^3
• Polarizability: 12.111345 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-96°C/10mm

Safety Information

• Storage Warning: Corrosive