[2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethyl] formate

C6H4BrF2NO2S — CID 118459111

IUPAC[2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethyl] formate
SMILESO=COCC(F)(F)c1nc(Br)cs1
InChIInChI=1S/C6H4BrF2NO2S/c7-4-1-13-5(10-4)6(8,9)2-12-3-11/h1,3H,2H2
InChIKeyVYJILUUJDFAVRH-UHFFFAOYSA-N
MW272.07 g/mol
LogP2.17
Rot. Bonds4

About [2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethyl] formate

[2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethyl] formate (PubChem CID 118459111) has the molecular formula C6H4BrF2NO2S and a molecular weight of 272.07 g/mol. Its IUPAC name is [2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethyl] formate.

Molecular Properties

Compound Name[2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethyl] formate
PubChem CID118459111
Molecular FormulaC6H4BrF2NO2S
Molecular Weight272.07 g/mol
Exact Mass270.91
IUPAC Name[2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethyl] formate
SMILESO=COCC(F)(F)c1nc(Br)cs1
InChIInChI=1S/C6H4BrF2NO2S/c7-4-1-13-5(10-4)6(8,9)2-12-3-11/h1,3H,2H2
InChIKeyVYJILUUJDFAVRH-UHFFFAOYSA-N
XLogP2.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroacetate
CID 10708305
Methyl 2-(4-bromothiazol-2-yl)-2,2-difluoroacetate
CID 90134813
2-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]ethyl formate
CID 174546263
[2-(4-Bromo-1,3-thiazol-2-yl)-2-oxoethyl] formate
CID 118459110
4-Bromo-2-(2-methoxyethyl)-1,3-thiazole
CID 150319905
1-(4-Bromo-1,3-thiazol-2-yl)ethyl formate
CID 174800577
Methyl 2-(4-bromothiazol-2-yl)acetate
CID 130140244

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethyl] formate?
The IUPAC name of [2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethyl] formate (CID 118459111) is [2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethyl] formate.
What is the SMILES notation for [2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethyl] formate?
The canonical SMILES for [2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethyl] formate is O=COCC(F)(F)c1nc(Br)cs1.
What is the InChIKey of [2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethyl] formate?
The InChIKey is VYJILUUJDFAVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF2NO2S/c7-4-1-13-5(10-4)6(8,9)2-12-3-11/h1,3H,2H2.
What are the key properties of [2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethyl] formate?
[2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethyl] formate has a molecular weight of 272.07 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethyl] formate is sourced from PubChem (CID 118459111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).