1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one

C8H6BrF3OS — CID 105106783

IUPAC1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1csc(Br)c1
InChIInChI=1S/C8H6BrF3OS/c9-7-3-5(4-14-7)6(13)1-2-8(10,11)12/h3-4H,1-2H2
InChIKeyRNQRKYWKNKMTJB-UHFFFAOYSA-N
MW287.10 g/mol
LogP4.04
Rot. Bonds3

About 1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one

1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 105106783) has the molecular formula C8H6BrF3OS and a molecular weight of 287.10 g/mol. Its IUPAC name is 1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one
PubChem CID105106783
Molecular FormulaC8H6BrF3OS
Molecular Weight287.10 g/mol
Exact Mass285.93
IUPAC Name1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1csc(Br)c1
InChIInChI=1S/C8H6BrF3OS/c9-7-3-5(4-14-7)6(13)1-2-8(10,11)12/h3-4H,1-2H2
InChIKeyRNQRKYWKNKMTJB-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromothiophen-3-yl)hexan-1-one
CID 105087588
1-(5-bromothiophen-3-yl)heptan-1-one
CID 105086762
1-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)ethanone
CID 105412119
1-(5-bromothiophen-3-yl)-2-methoxyethanone
CID 105114983
1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-ol
CID 105104586
1-(5-bromothiophen-3-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 105135631
1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one
CID 81142486
1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one
CID 114976545
1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone
CID 105091941
1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one
CID 114329558
tert-butyl 5-bromothiophene-3-carboxylate
CID 79496398
4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-one
CID 64565089

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one (CID 105106783) is 1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)c1csc(Br)c1.
What is the InChIKey of 1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is RNQRKYWKNKMTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3OS/c9-7-3-5(4-14-7)6(13)1-2-8(10,11)12/h3-4H,1-2H2.
What are the key properties of 1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one?
1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 287.10 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 105106783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).