(1S)-1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 244519
• Molecular Formular: C6H4BrF3OS
• Molecular Mass: 261.0595696
• Monoisotopic Mass: 259.91183241
• SMILES: c1([C@H](C(F)(F)F)O)cc(cs1)Br
• Canonical SMILES: O[C@@H](C(F)(F)F)c1scc(c1)Br
• InChI: InChI=1S/C6H4BrF3OS/c7-3-1-4(12-2-3)5(11)6(8,9)10/h1-2,5,11H/t5-/m1/s1
• InChIKey: LQPGUZRVDBHBJA-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: (1S)-1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethanol
• Synonyms: (1S)-1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethan-1-ol

Database IDs

• MDL Number: MFCD22741209
• PubChem SID: 164300429
• PubChem CID: 71757525

CALCULATED PROPERTIES

• Acid pKa: 10.349205
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9023871
• LogD (pH = 7.4): 2.901906
• Log P: 2.9023933
• Molar Refractivity: 42.5069 cm^3
• Polarizability: 16.15775 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.428

Product Information

• Purity: 95%