N-[(1S)-1-(4-bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide

• ChemBase ID: 2592
• Molecular Formular: C15H13BrFNO2
• Molecular Mass: 338.1716232
• Monoisotopic Mass: 337.01136888
• SMILES: C[C@H](NC(=O)c1cc(F)ccc1O)c1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)[C@@H](NC(=O)c1cc(F)ccc1O)C
• InChI: InChI=1S/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/t9-/m0/s1
• InChIKey: KFTNEILVDDUXGR-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-(4-bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide
• IUPAC Traditional name: N-[(1S)-1-(4-bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide
• Synonyms: N-[1-(4-Bromophenyl)Ethyl]-5-Fluoro Salicylamide

Database IDs

• PubChem SID: 160966041; 46508661
• PubChem CID: 448623

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9258184
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.444885
• LogD (pH = 7.4): 4.3341537
• Log P: 4.4464993
• Molar Refractivity: 78.8846 cm^3
• Polarizability: 29.571726 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.56
• LOG S: -4.5
• Solubility (Water): 1.06e-02 g/l

DETAILS

DrugBank - DB02880

Drug information: experimental