2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}aniline

• ChemBase ID: 93748
• Molecular Formular: C13H9F3N2O2S
• Molecular Mass: 314.2829696
• Monoisotopic Mass: 314.0336832
• SMILES: S(c1c(cccc1)N)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Sc1ccccc1N)C(F)(F)F
• InChI: InChI=1S/C13H9F3N2O2S/c14-13(15,16)8-5-6-12(10(7-8)18(19)20)21-11-4-2-1-3-9(11)17/h1-7H,17H2
• InChIKey: RWSBANZPGBSQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}aniline
• IUPAC Traditional name: 2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}aniline
• Synonyms: 2-Amino-2'-nitro-4'-(trifluoromethyl)diphenyl sulphide

Database IDs

• MDL Number: MFCD00277378
• PubChem SID: 162080414
• PubChem CID: 345425

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.150245
• LogD (pH = 7.4): 4.1508937
• Log P: 4.150902
• Molar Refractivity: 76.7409 cm^3
• Polarizability: 27.134666 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant