N-(5-amino-2-fluorophenyl)cyclohexanecarboxamide

• ChemBase ID: 23253
• Molecular Formular: C13H17FN2O
• Molecular Mass: 236.2852832
• Monoisotopic Mass: 236.13249139
• SMILES: C(=O)(Nc1cc(N)ccc1F)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)Nc1cc(N)ccc1F
• InChI: InChI=1S/C13H17FN2O/c14-11-7-6-10(15)8-12(11)16-13(17)9-4-2-1-3-5-9/h6-9H,1-5,15H2,(H,16,17)
• InChIKey: AEMBEDJANFYSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)cyclohexanecarboxamide
• Synonyms: N-(5-Amino-2-fluorophenyl)cyclohexanecarboxamide

Database IDs

• MDL Number: MFCD09044549
• PubChem SID: 160986560
• PubChem CID: 16772236

CALCULATED PROPERTIES

• Acid pKa: 11.813073
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6323261
• LogD (pH = 7.4): 2.6381435
• Log P: 2.6382344
• Molar Refractivity: 67.04 cm^3
• Polarizability: 24.498829 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.791

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%