N-(5-amino-2-fluorophenyl)-2-(4-tert-butylphenoxy)propanamide

• ChemBase ID: 23315
• Molecular Formular: C19H23FN2O2
• Molecular Mass: 330.3965232
• Monoisotopic Mass: 330.17435621
• SMILES: C(=O)(Nc1cc(N)ccc1F)C(Oc1ccc(C(C)(C)C)cc1)C
• Canonical SMILES: O=C(C(Oc1ccc(cc1)C(C)(C)C)C)Nc1cc(N)ccc1F
• InChI: InChI=1S/C19H23FN2O2/c1-12(18(23)22-17-11-14(21)7-10-16(17)20)24-15-8-5-13(6-9-15)19(2,3)4/h5-12H,21H2,1-4H3,(H,22,23)
• InChIKey: OXOPDRBQDMJXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-2-(4-tert-butylphenoxy)propanamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-2-(4-tert-butylphenoxy)propanamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-2-[4-(tert-butyl)-phenoxy]propanamide

Database IDs

• MDL Number: MFCD09997430
• PubChem SID: 160986622
• PubChem CID: 46735854

CALCULATED PROPERTIES

• Acid pKa: 11.098611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1510873
• LogD (pH = 7.4): 4.1553183
• Log P: 4.155456
• Molar Refractivity: 94.9597 cm^3
• Polarizability: 35.40217 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false