4-amino-1-fluorocyclohexane-1-carboxylic acid

• ChemBase ID: 246191
• Molecular Formular: C7H12FNO2
• Molecular Mass: 161.1740832
• Monoisotopic Mass: 161.08520685
• SMILES: NC1CCC(F)(CC1)C(=O)O
• Canonical SMILES: NC1CCC(CC1)(F)C(=O)O
• InChI: InChI=1S/C7H12FNO2/c8-7(6(10)11)3-1-5(9)2-4-7/h5H,1-4,9H2,(H,10,11)
• InChIKey: VXFWYRVVJRNVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-fluorocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-amino-1-fluorocyclohexane-1-carboxylic acid
• Synonyms: 4-amino-1-fluorocyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD23144241
• PubChem SID: 164302101
• PubChem CID: 71757909

CALCULATED PROPERTIES

• Acid pKa: 3.7396455
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8844576
• LogD (pH = 7.4): -1.8786994
• Log P: -1.8785979
• Molar Refractivity: 37.0348 cm^3
• Polarizability: 14.75025 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.627

Product Information

• Purity: 95%