N-(5-amino-2-fluorophenyl)oxane-4-carboxamide

• ChemBase ID: 45417
• Molecular Formular: C12H15FN2O2
• Molecular Mass: 238.2581032
• Monoisotopic Mass: 238.11175595
• SMILES: C(=O)(Nc1cc(N)ccc1F)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)Nc1cc(N)ccc1F
• InChI: InChI=1S/C12H15FN2O2/c13-10-2-1-9(14)7-11(10)15-12(16)8-3-5-17-6-4-8/h1-2,7-8H,3-6,14H2,(H,15,16)
• InChIKey: YIAIOODMRVTBOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)oxane-4-carboxamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)oxane-4-carboxamide
• Synonyms: N-(5-Amino-2-fluorophenyl)tetrahydro-2H-pyran-4-carboxamide

Database IDs

• MDL Number: MFCD12084088
• PubChem SID: 162050180
• PubChem CID: 43600088

CALCULATED PROPERTIES

• Acid pKa: 11.808627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9405939
• LogD (pH = 7.4): 0.9456567
• Log P: 0.94573796
• Molar Refractivity: 64.5885 cm^3
• Polarizability: 23.396791 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false