(E)-N-{1-[5-(4-fluorophenyl)thiophen-2-yl]ethylidene}hydroxylamine

• ChemBase ID: 258856
• Molecular Formular: C12H10FNOS
• Molecular Mass: 235.2773032
• Monoisotopic Mass: 235.04671317
• SMILES: s1c(ccc1c1ccc(cc1)F)/C(=N/O)/C
• Canonical SMILES: O/N=C(/c1ccc(s1)c1ccc(cc1)F)\C
• InChI: InChI=1S/C12H10FNOS/c1-8(14-15)11-6-7-12(16-11)9-2-4-10(13)5-3-9/h2-7,15H,1H3/b14-8+
• InChIKey: OOKUFFFZIMRMGB-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{1-[5-(4-fluorophenyl)thiophen-2-yl]ethylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{1-[5-(4-fluorophenyl)thiophen-2-yl]ethylidene}hydroxylamine
• Synonyms: (E)-N-{1-[5-(4-fluorophenyl)thiophen-2-yl]ethylidene}hydroxylamine

Database IDs

• MDL Number: MFCD11857878
• PubChem SID: 164314766
• PubChem CID: 43810810

CALCULATED PROPERTIES

• Acid pKa: 9.16981
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2397797
• LogD (pH = 7.4): 3.2326007
• Log P: 3.239888
• Molar Refractivity: 62.3091 cm^3
• Polarizability: 24.677818 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 4.223

Product Information

• Purity: 95%