N-(3-amino-4-fluorophenyl)oxane-4-carboxamide

• ChemBase ID: 45418
• Molecular Formular: C12H15FN2O2
• Molecular Mass: 238.2581032
• Monoisotopic Mass: 238.11175595
• SMILES: C(=O)(Nc1cc(c(cc1)F)N)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)Nc1ccc(c(c1)N)F
• InChI: InChI=1S/C12H15FN2O2/c13-10-2-1-9(7-11(10)14)15-12(16)8-3-5-17-6-4-8/h1-2,7-8H,3-6,14H2,(H,15,16)
• InChIKey: FEQKDIWILTUPBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-fluorophenyl)oxane-4-carboxamide
• IUPAC Traditional name: N-(3-amino-4-fluorophenyl)oxane-4-carboxamide
• Synonyms: N-(3-Amino-4-fluorophenyl)tetrahydro-2H-pyran-4-carboxamide

Database IDs

• MDL Number: MFCD13559621
• PubChem SID: 162050181
• PubChem CID: 53410700

CALCULATED PROPERTIES

• Acid pKa: 14.194265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.94556427
• LogD (pH = 7.4): 0.9457357
• Log P: 0.94573796
• Molar Refractivity: 64.5885 cm^3
• Polarizability: 23.39713 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