2-bromo-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol

C6H5BrF3NOS — CID 22220499

IUPAC2-bromo-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol
SMILESOC(CBr)c1csc(C(F)(F)F)n1
InChIInChI=1S/C6H5BrF3NOS/c7-1-4(12)3-2-13-5(11-3)6(8,9)10/h2,4,12H,1H2
InChIKeySSBSIIIFOMFHGK-UHFFFAOYSA-N
MW276.08 g/mol
LogP2.59
Rot. Bonds2

About 2-bromo-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol

2-bromo-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol (PubChem CID 22220499) has the molecular formula C6H5BrF3NOS and a molecular weight of 276.08 g/mol. Its IUPAC name is 2-bromo-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol.

Molecular Properties

Compound Name2-bromo-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol
PubChem CID22220499
Molecular FormulaC6H5BrF3NOS
Molecular Weight276.08 g/mol
Exact Mass274.92
IUPAC Name2-bromo-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol
SMILESOC(CBr)c1csc(C(F)(F)F)n1
InChIInChI=1S/C6H5BrF3NOS/c7-1-4(12)3-2-13-5(11-3)6(8,9)10/h2,4,12H,1H2
InChIKeySSBSIIIFOMFHGK-UHFFFAOYSA-N
XLogP2.59
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol?
The IUPAC name of 2-bromo-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol (CID 22220499) is 2-bromo-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol.
What is the SMILES notation for 2-bromo-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol?
The canonical SMILES for 2-bromo-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol is OC(CBr)c1csc(C(F)(F)F)n1.
What is the InChIKey of 2-bromo-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol?
The InChIKey is SSBSIIIFOMFHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF3NOS/c7-1-4(12)3-2-13-5(11-3)6(8,9)10/h2,4,12H,1H2.
What are the key properties of 2-bromo-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol?
2-bromo-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol has a molecular weight of 276.08 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol is sourced from PubChem (CID 22220499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).