1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one

C12H8BrF3OS — CID 81142486

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1csc2c(Br)cccc12
InChIInChI=1S/C12H8BrF3OS/c13-9-3-1-2-7-8(6-18-11(7)9)10(17)4-5-12(14,15)16/h1-3,6H,4-5H2
InChIKeyGRVYJPPTEJDQQF-UHFFFAOYSA-N
MW337.16 g/mol
LogP5.19
Rot. Bonds3

About 1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one

1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 81142486) has the molecular formula C12H8BrF3OS and a molecular weight of 337.16 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one
PubChem CID81142486
Molecular FormulaC12H8BrF3OS
Molecular Weight337.16 g/mol
Exact Mass335.94
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1csc2c(Br)cccc12
InChIInChI=1S/C12H8BrF3OS/c13-9-3-1-2-7-8(6-18-11(7)9)10(17)4-5-12(14,15)16/h1-3,6H,4-5H2
InChIKeyGRVYJPPTEJDQQF-UHFFFAOYSA-N
XLogP5.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.16
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bromo-1-benzothiophen-3-yl)-3-chloropropan-1-one
CID 104645888
1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone
CID 81429856
1-(7-bromo-1-benzothiophen-3-yl)-2-(4-bromophenyl)ethanone
CID 81141825
1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 89480353
(7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone
CID 81142341
3-chloro-1-(7-fluoro-1-benzothiophen-3-yl)propan-1-one
CID 90061501
1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one
CID 82984571
(7-bromo-1-benzothiophen-3-yl)-thiophen-3-ylmethanone
CID 81142488
3-(7-bromo-1-benzothiophen-3-yl)propanoic acid
CID 117197596
(7-bromo-1-benzothiophen-3-yl)-(2,3-dichlorophenyl)methanone
CID 81141972
1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one
CID 81132399
1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one
CID 115792374

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one (CID 81142486) is 1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)c1csc2c(Br)cccc12.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is GRVYJPPTEJDQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3OS/c13-9-3-1-2-7-8(6-18-11(7)9)10(17)4-5-12(14,15)16/h1-3,6H,4-5H2.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one?
1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 337.16 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 81142486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).