1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one

C9H8BrF3OS — CID 79954901

IUPAC1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one
SMILESO=C(CCC(F)(F)F)Cc1sccc1Br
InChIInChI=1S/C9H8BrF3OS/c10-7-2-4-15-8(7)5-6(14)1-3-9(11,12)13/h2,4H,1,3,5H2
InChIKeyUCLKJTXSYOBOID-UHFFFAOYSA-N
MW301.13 g/mol
LogP3.96
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one

1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one (PubChem CID 79954901) has the molecular formula C9H8BrF3OS and a molecular weight of 301.13 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one
PubChem CID79954901
Molecular FormulaC9H8BrF3OS
Molecular Weight301.13 g/mol
Exact Mass299.94
IUPAC Name1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one
SMILESO=C(CCC(F)(F)F)Cc1sccc1Br
InChIInChI=1S/C9H8BrF3OS/c10-7-2-4-15-8(7)5-6(14)1-3-9(11,12)13/h2,4H,1,3,5H2
InChIKeyUCLKJTXSYOBOID-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146926
3-(3-bromothiophen-2-yl)-2,2-difluoropropanoic acid
CID 165463784
5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one
CID 64565094
1-(2-bromophenyl)-3-(3-bromothiophen-2-yl)propan-2-one
CID 62828798
3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116593076
1-(3-bromothiophen-2-yl)-3-(2,6-difluorophenyl)propan-2-one
CID 114969770
1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one
CID 62620042
1-(azetidin-3-yl)-3-(3-bromothiophen-2-yl)propan-2-one
CID 116582373
1-(3-bromothiophen-2-yl)-4-piperidin-4-yloxybutan-2-one
CID 116572333
5-amino-1-(3-bromothiophen-2-yl)-5-phenylpentan-2-one
CID 116570893
1-(3-bromothiophen-2-yl)-3-(prop-2-ynylamino)propan-2-one
CID 116589550
1-(3-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589848

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one?
The IUPAC name of 1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one (CID 79954901) is 1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one is O=C(CCC(F)(F)F)Cc1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one?
The InChIKey is UCLKJTXSYOBOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3OS/c10-7-2-4-15-8(7)5-6(14)1-3-9(11,12)13/h2,4H,1,3,5H2.
What are the key properties of 1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one?
1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one has a molecular weight of 301.13 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one is sourced from PubChem (CID 79954901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).