5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one

C9H9F3OS — CID 64565094

IUPAC5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one
SMILESO=C(CCC(F)(F)F)Cc1cccs1
InChIInChI=1S/C9H9F3OS/c10-9(11,12)4-3-7(13)6-8-2-1-5-14-8/h1-2,5H,3-4,6H2
InChIKeyKBZFYGBOUXEPFV-UHFFFAOYSA-N
MW222.23 g/mol
LogP3.20
Rot. Bonds4

About 5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one

5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one (PubChem CID 64565094) has the molecular formula C9H9F3OS and a molecular weight of 222.23 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one
PubChem CID64565094
Molecular FormulaC9H9F3OS
Molecular Weight222.23 g/mol
Exact Mass222.03
IUPAC Name5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one
SMILESO=C(CCC(F)(F)F)Cc1cccs1
InChIInChI=1S/C9H9F3OS/c10-9(11,12)4-3-7(13)6-8-2-1-5-14-8/h1-2,5H,3-4,6H2
InChIKeyKBZFYGBOUXEPFV-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-thiophen-2-ylpentane-2,4-dione
CID 154402079
4-phenyl-1-thiophen-2-ylbutan-2-one
CID 61054077
4-(dimethylamino)-1-thiophen-2-ylbutan-2-one;hydrochloride
CID 19830109
1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one
CID 79954901
1-(2-fluorophenyl)-3-thiophen-2-ylpropan-2-one
CID 62502351
cyclopentane;1-thiophen-2-ylbutan-2-one;trifluoromethanesulfonic acid
CID 175235055
4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one
CID 115001827
1-thiophen-2-ylhexane-2,4-dione
CID 86201838
1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one
CID 63411637
benzene;methane;2-thiophen-2-ylacetic acid
CID 70426530
1-methylsulfonyl-3-thiophen-2-ylpropan-2-one
CID 62622490
methyl 3-oxo-4-thiophen-2-ylbutanoate
CID 165358561

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one?
The IUPAC name of 5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one (CID 64565094) is 5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one is O=C(CCC(F)(F)F)Cc1cccs1.
What is the InChIKey of 5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one?
The InChIKey is KBZFYGBOUXEPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3OS/c10-9(11,12)4-3-7(13)6-8-2-1-5-14-8/h1-2,5H,3-4,6H2.
What are the key properties of 5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one?
5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one has a molecular weight of 222.23 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one is sourced from PubChem (CID 64565094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).