1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone

C7H4BrF3OS — CID 81428929

IUPAC1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone
SMILESCc1cc(C(=O)C(F)(F)F)sc1Br
InChIInChI=1S/C7H4BrF3OS/c1-3-2-4(13-6(3)8)5(12)7(9,10)11/h2H,1H3
InChIKeyGZXGBIQHHMRDIC-UHFFFAOYSA-N
MW273.07 g/mol
LogP3.56
Rot. Bonds1

About 1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone

1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone (PubChem CID 81428929) has the molecular formula C7H4BrF3OS and a molecular weight of 273.07 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone
PubChem CID81428929
Molecular FormulaC7H4BrF3OS
Molecular Weight273.07 g/mol
Exact Mass271.91
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone
SMILESCc1cc(C(=O)C(F)(F)F)sc1Br
InChIInChI=1S/C7H4BrF3OS/c1-3-2-4(13-6(3)8)5(12)7(9,10)11/h2H,1H3
InChIKeyGZXGBIQHHMRDIC-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-4-methylthiophene-2-carbonyl isocyanate
CID 103513021
2-amino-1-(5-bromo-4-methylthiophen-2-yl)ethanone
CID 79997206
(5-bromo-4-methylthiophen-2-yl)-(3,5-difluorophenyl)methanone
CID 79997059
(5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 79997568
(5-bromo-4-methylthiophen-2-yl)-(2,4,5-trifluorophenyl)methanone
CID 103301505
5-bromo-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide
CID 115491639
4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 79996886
[(5-bromo-4-methylthiophene-2-carbonyl)amino]urea
CID 79996515
(5-bromo-4-methylthiophen-2-yl)-(4-methylphenyl)methanone
CID 79982080
5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 79997573
5-bromo-4-methyl-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
CID 79999376
3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79986679

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone (CID 81428929) is 1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone is Cc1cc(C(=O)C(F)(F)F)sc1Br.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is GZXGBIQHHMRDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3OS/c1-3-2-4(13-6(3)8)5(12)7(9,10)11/h2H,1H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone?
1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 273.07 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 81428929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).