5,5,5-trifluoro-4-thiophen-2-ylpentan-2-one

C9H9F3OS — CID 174812706

IUPAC5,5,5-trifluoro-4-thiophen-2-ylpentan-2-one
SMILESCC(=O)CC(c1cccs1)C(F)(F)F
InChIInChI=1S/C9H9F3OS/c1-6(13)5-7(9(10,11)12)8-3-2-4-14-8/h2-4,7H,5H2,1H3
InChIKeyGOWACQWGHCSEAW-UHFFFAOYSA-N
MW222.23 g/mol
LogP3.37
Rot. Bonds3

About 5,5,5-trifluoro-4-thiophen-2-ylpentan-2-one

5,5,5-trifluoro-4-thiophen-2-ylpentan-2-one (PubChem CID 174812706) has the molecular formula C9H9F3OS and a molecular weight of 222.23 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-thiophen-2-ylpentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-4-thiophen-2-ylpentan-2-one
PubChem CID174812706
Molecular FormulaC9H9F3OS
Molecular Weight222.23 g/mol
Exact Mass222.03
IUPAC Name5,5,5-trifluoro-4-thiophen-2-ylpentan-2-one
SMILESCC(=O)CC(c1cccs1)C(F)(F)F
InChIInChI=1S/C9H9F3OS/c1-6(13)5-7(9(10,11)12)8-3-2-4-14-8/h2-4,7H,5H2,1H3
InChIKeyGOWACQWGHCSEAW-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-thiophen-2-ylpentan-2-one?
The IUPAC name of 5,5,5-trifluoro-4-thiophen-2-ylpentan-2-one (CID 174812706) is 5,5,5-trifluoro-4-thiophen-2-ylpentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-4-thiophen-2-ylpentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-4-thiophen-2-ylpentan-2-one is CC(=O)CC(c1cccs1)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-4-thiophen-2-ylpentan-2-one?
The InChIKey is GOWACQWGHCSEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3OS/c1-6(13)5-7(9(10,11)12)8-3-2-4-14-8/h2-4,7H,5H2,1H3.
What are the key properties of 5,5,5-trifluoro-4-thiophen-2-ylpentan-2-one?
5,5,5-trifluoro-4-thiophen-2-ylpentan-2-one has a molecular weight of 222.23 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-thiophen-2-ylpentan-2-one is sourced from PubChem (CID 174812706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).