3-bromo-2-(trifluoromethyl)thiophene

• ChemBase ID: 276187
• Molecular Formular: C5H2BrF3S
• Molecular Mass: 231.0335896
• Monoisotopic Mass: 229.90126772
• SMILES: c1(C(F)(F)F)c(ccs1)Br
• Canonical SMILES: Brc1ccsc1C(F)(F)F
• InChI: InChI=1S/C5H2BrF3S/c6-3-1-2-10-4(3)5(7,8)9/h1-2H
• InChIKey: WAEYJGSTKDPCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-(trifluoromethyl)thiophene
• IUPAC Traditional name: 3-bromo-2-(trifluoromethyl)thiophene
• Synonyms: 3-bromo-2-(trifluoromethyl)thiophene

Database IDs

• MDL Number: MFCD08437595
• PubChem SID: 164332097
• PubChem CID: 26596534

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5327282
• LogD (pH = 7.4): 3.5327282
• Log P: 3.5327282
• Molar Refractivity: 36.5444 cm^3
• Polarizability: 13.669892 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.622

Product Information

• Purity: 95%