2-bromo-2,2-difluoro-1-(3-methoxy-1,2-thiazol-5-yl)ethanol

C6H6BrF2NO2S — CID 130943414

IUPAC2-bromo-2,2-difluoro-1-(3-methoxy-1,2-thiazol-5-yl)ethanol
SMILESCOc1cc(C(O)C(F)(F)Br)sn1
InChIInChI=1S/C6H6BrF2NO2S/c1-12-4-2-3(13-10-4)5(11)6(7,8)9/h2,5,11H,1H3
InChIKeyLFLWMCQQGRWLQH-UHFFFAOYSA-N
MW274.09 g/mol
LogP2.17
Rot. Bonds3

About 2-bromo-2,2-difluoro-1-(3-methoxy-1,2-thiazol-5-yl)ethanol

2-bromo-2,2-difluoro-1-(3-methoxy-1,2-thiazol-5-yl)ethanol (PubChem CID 130943414) has the molecular formula C6H6BrF2NO2S and a molecular weight of 274.09 g/mol. Its IUPAC name is 2-bromo-2,2-difluoro-1-(3-methoxy-1,2-thiazol-5-yl)ethanol.

Molecular Properties

Compound Name2-bromo-2,2-difluoro-1-(3-methoxy-1,2-thiazol-5-yl)ethanol
PubChem CID130943414
Molecular FormulaC6H6BrF2NO2S
Molecular Weight274.09 g/mol
Exact Mass272.93
IUPAC Name2-bromo-2,2-difluoro-1-(3-methoxy-1,2-thiazol-5-yl)ethanol
SMILESCOc1cc(C(O)C(F)(F)Br)sn1
InChIInChI=1S/C6H6BrF2NO2S/c1-12-4-2-3(13-10-4)5(11)6(7,8)9/h2,5,11H,1H3
InChIKeyLFLWMCQQGRWLQH-UHFFFAOYSA-N
XLogP2.17
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2,2-difluoro-1-(3-methoxy-1,2-thiazol-5-yl)ethanol?
The IUPAC name of 2-bromo-2,2-difluoro-1-(3-methoxy-1,2-thiazol-5-yl)ethanol (CID 130943414) is 2-bromo-2,2-difluoro-1-(3-methoxy-1,2-thiazol-5-yl)ethanol.
What is the SMILES notation for 2-bromo-2,2-difluoro-1-(3-methoxy-1,2-thiazol-5-yl)ethanol?
The canonical SMILES for 2-bromo-2,2-difluoro-1-(3-methoxy-1,2-thiazol-5-yl)ethanol is COc1cc(C(O)C(F)(F)Br)sn1.
What is the InChIKey of 2-bromo-2,2-difluoro-1-(3-methoxy-1,2-thiazol-5-yl)ethanol?
The InChIKey is LFLWMCQQGRWLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF2NO2S/c1-12-4-2-3(13-10-4)5(11)6(7,8)9/h2,5,11H,1H3.
What are the key properties of 2-bromo-2,2-difluoro-1-(3-methoxy-1,2-thiazol-5-yl)ethanol?
2-bromo-2,2-difluoro-1-(3-methoxy-1,2-thiazol-5-yl)ethanol has a molecular weight of 274.09 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,2-difluoro-1-(3-methoxy-1,2-thiazol-5-yl)ethanol is sourced from PubChem (CID 130943414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).