(Z)-N-(1-{5-[4-(trifluoromethyl)phenyl]thiophen-2-yl}ethylidene)hydroxylamine

• ChemBase ID: 281306
• Molecular Formular: C13H10F3NOS
• Molecular Mass: 285.2848096
• Monoisotopic Mass: 285.04351961
• SMILES: s1c(ccc1c1ccc(C(F)(F)F)cc1)/C(=N\O)/C
• Canonical SMILES: O/N=C(\c1ccc(s1)c1ccc(cc1)C(F)(F)F)/C
• InChI: InChI=1S/C13H10F3NOS/c1-8(17-18)11-6-7-12(19-11)9-2-4-10(5-3-9)13(14,15)16/h2-7,18H,1H3/b17-8-
• InChIKey: ZHHSYJSRXABLCB-IUXPMGMMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858148
• PubChem SID: 180666837
• PubChem CID: 43810992

CALCULATED PROPERTIES

• Acid pKa: 9.494541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.974985
• LogD (pH = 7.4): 3.9715693
• Log P: 3.9750345
• Molar Refractivity: 68.0664 cm^3
• Polarizability: 26.059214 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.979

Product Information

• Purity: 95%