1-(2-bromo-6-fluoro-3-methylsulfanylphenyl)-2,2,2-trifluoroethanone

C9H5BrF4OS — CID 167528147

IUPAC1-(2-bromo-6-fluoro-3-methylsulfanylphenyl)-2,2,2-trifluoroethanone
SMILESCSc1ccc(F)c(C(=O)C(F)(F)F)c1Br
InChIInChI=1S/C9H5BrF4OS/c1-16-5-3-2-4(11)6(7(5)10)8(15)9(12,13)14/h2-3H,1H3
InChIKeyGJDLTJSXZCLYNJ-UHFFFAOYSA-N
MW317.10 g/mol
LogP4.06
Rot. Bonds2

About 1-(2-bromo-6-fluoro-3-methylsulfanylphenyl)-2,2,2-trifluoroethanone

1-(2-bromo-6-fluoro-3-methylsulfanylphenyl)-2,2,2-trifluoroethanone (PubChem CID 167528147) has the molecular formula C9H5BrF4OS and a molecular weight of 317.10 g/mol. Its IUPAC name is 1-(2-bromo-6-fluoro-3-methylsulfanylphenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2-bromo-6-fluoro-3-methylsulfanylphenyl)-2,2,2-trifluoroethanone
PubChem CID167528147
Molecular FormulaC9H5BrF4OS
Molecular Weight317.10 g/mol
Exact Mass315.92
IUPAC Name1-(2-bromo-6-fluoro-3-methylsulfanylphenyl)-2,2,2-trifluoroethanone
SMILESCSc1ccc(F)c(C(=O)C(F)(F)F)c1Br
InChIInChI=1S/C9H5BrF4OS/c1-16-5-3-2-4(11)6(7(5)10)8(15)9(12,13)14/h2-3H,1H3
InChIKeyGJDLTJSXZCLYNJ-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.10
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Bromophenyl)-2-(trifluoromethylsulfanyl)ethanone
CID 155931549
1-[3-Bromo-2-(t-butylthio)phenyl]-2,2,2-trifluoroethanone
CID 172432354
6-Bromo-2,4-difluoro-3-(trimethyl-lambda4-sulfanyl)benzaldehyde
CID 156855521
(2-Bromo-6-fluoro-3-methylsulfanylphenyl)-cyclopropylmethanone
CID 162524008
1-(2-Bromo-6-fluoro-3-methylsulfonylphenyl)-2,2,2-trifluoroethanone
CID 167528189
2-Bromo-1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]ethanone
CID 178605996
1-(2-Bromophenyl)-2-(2,4-difluorophenyl)sulfanylethanone
CID 43224789
1-(2-Bromophenyl)-2-(2,5-difluorophenyl)sulfanylethanone
CID 43224861
1-(2-Bromophenyl)-2-(3,4-difluorophenyl)sulfanylethanone
CID 43224935
2-(2-Bromophenyl)sulfanyl-1-(4-fluorophenyl)ethanone
CID 43231171
2-(2-Bromophenyl)sulfanyl-1-(2-fluorophenyl)ethanone
CID 43231184
2-(2-Bromophenyl)sulfanyl-1-(3,4-difluorophenyl)ethanone
CID 43231192

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-fluoro-3-methylsulfanylphenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2-bromo-6-fluoro-3-methylsulfanylphenyl)-2,2,2-trifluoroethanone (CID 167528147) is 1-(2-bromo-6-fluoro-3-methylsulfanylphenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2-bromo-6-fluoro-3-methylsulfanylphenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2-bromo-6-fluoro-3-methylsulfanylphenyl)-2,2,2-trifluoroethanone is CSc1ccc(F)c(C(=O)C(F)(F)F)c1Br.
What is the InChIKey of 1-(2-bromo-6-fluoro-3-methylsulfanylphenyl)-2,2,2-trifluoroethanone?
The InChIKey is GJDLTJSXZCLYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF4OS/c1-16-5-3-2-4(11)6(7(5)10)8(15)9(12,13)14/h2-3H,1H3.
What are the key properties of 1-(2-bromo-6-fluoro-3-methylsulfanylphenyl)-2,2,2-trifluoroethanone?
1-(2-bromo-6-fluoro-3-methylsulfanylphenyl)-2,2,2-trifluoroethanone has a molecular weight of 317.10 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-fluoro-3-methylsulfanylphenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 167528147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).