2-(bromomethyl)-5-(1,1-difluoroethoxy)-1,3-thiazole

C6H6BrF2NOS — CID 177254964

IUPAC2-(bromomethyl)-5-(1,1-difluoroethoxy)-1,3-thiazole
SMILESCC(F)(F)Oc1cnc(CBr)s1
InChIInChI=1S/C6H6BrF2NOS/c1-6(8,9)11-5-3-10-4(2-7)12-5/h3H,2H2,1H3
InChIKeyUNBAAHMVDGABKE-UHFFFAOYSA-N
MW258.09 g/mol
LogP3.03
Rot. Bonds3

About 2-(bromomethyl)-5-(1,1-difluoroethoxy)-1,3-thiazole

2-(bromomethyl)-5-(1,1-difluoroethoxy)-1,3-thiazole (PubChem CID 177254964) has the molecular formula C6H6BrF2NOS and a molecular weight of 258.09 g/mol. Its IUPAC name is 2-(bromomethyl)-5-(1,1-difluoroethoxy)-1,3-thiazole.

Molecular Properties

Compound Name2-(bromomethyl)-5-(1,1-difluoroethoxy)-1,3-thiazole
PubChem CID177254964
Molecular FormulaC6H6BrF2NOS
Molecular Weight258.09 g/mol
Exact Mass256.93
IUPAC Name2-(bromomethyl)-5-(1,1-difluoroethoxy)-1,3-thiazole
SMILESCC(F)(F)Oc1cnc(CBr)s1
InChIInChI=1S/C6H6BrF2NOS/c1-6(8,9)11-5-3-10-4(2-7)12-5/h3H,2H2,1H3
InChIKeyUNBAAHMVDGABKE-UHFFFAOYSA-N
XLogP3.03
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxy-2-methylthiazole
CID 61976
5-(2,2,2-Trifluoroethoxy)-1,3-thiazole
CID 156409572
5-Ethoxy-2-methyl-1,3-thiazole
CID 15363738
5-Ethoxy-2-(trifluoromethyl)-1,3-thiazole
CID 118164811
5-(Trifluoromethoxy)-1,3-thiazole
CID 118363937
2-Methyl-5-(trifluoromethoxy)-1,3-thiazole
CID 118466145
2-Propan-2-yl-5-(trifluoromethoxy)-1,3-thiazole
CID 144946123
2-Fluoro-5-methoxy-1,3-thiazole
CID 152655927
2-Bromo-5-(2,2,2-trifluoroethoxy)-1,3-thiazole
CID 156409669
5-(2,2-Difluoroethoxy)-2-propan-2-yl-1,3-thiazole
CID 166087640
2-(Bromomethyl)-5-(2,2,2-trifluoroethoxy)-1,3-thiazole
CID 166087800
2-Propan-2-yl-5-(2,2,2-trifluoroethoxy)-1,3-thiazole
CID 166088370

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-(1,1-difluoroethoxy)-1,3-thiazole?
The IUPAC name of 2-(bromomethyl)-5-(1,1-difluoroethoxy)-1,3-thiazole (CID 177254964) is 2-(bromomethyl)-5-(1,1-difluoroethoxy)-1,3-thiazole.
What is the SMILES notation for 2-(bromomethyl)-5-(1,1-difluoroethoxy)-1,3-thiazole?
The canonical SMILES for 2-(bromomethyl)-5-(1,1-difluoroethoxy)-1,3-thiazole is CC(F)(F)Oc1cnc(CBr)s1.
What is the InChIKey of 2-(bromomethyl)-5-(1,1-difluoroethoxy)-1,3-thiazole?
The InChIKey is UNBAAHMVDGABKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF2NOS/c1-6(8,9)11-5-3-10-4(2-7)12-5/h3H,2H2,1H3.
What are the key properties of 2-(bromomethyl)-5-(1,1-difluoroethoxy)-1,3-thiazole?
2-(bromomethyl)-5-(1,1-difluoroethoxy)-1,3-thiazole has a molecular weight of 258.09 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-(1,1-difluoroethoxy)-1,3-thiazole is sourced from PubChem (CID 177254964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).