1-{[4-(bromomethyl)phenyl]sulfanyl}-2-nitro-4-(trifluoromethyl)benzene

• ChemBase ID: 95896
• Molecular Formular: C14H9BrF3NO2S
• Molecular Mass: 392.1909696
• Monoisotopic Mass: 390.94894619
• SMILES: [N+](=O)(c1c(ccc(c1)C(F)(F)F)Sc1ccc(cc1)CBr)[O-]
• Canonical SMILES: BrCc1ccc(cc1)Sc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C14H9BrF3NO2S/c15-8-9-1-4-11(5-2-9)22-13-6-3-10(14(16,17)18)7-12(13)19(20)21/h1-7H,8H2
• InChIKey: PIDISHAWZWUURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(bromomethyl)phenyl]sulfanyl}-2-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-{[4-(bromomethyl)phenyl]sulfanyl}-2-nitro-4-(trifluoromethyl)benzene
• Synonyms: 1-{[4-(bromomethyl)phenyl]thio}-2-nitro-4-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD01570517
• PubChem SID: 162082545
• PubChem CID: 628488

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7525654
• LogD (pH = 7.4): 5.7525654
• Log P: 5.7525654
• Molar Refractivity: 84.8909 cm^3
• Polarizability: 30.71016 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false