1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one

C9H8F3NO — CID 129453005

IUPAC1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO/c10-9(11,12)8(14)4-3-7-2-1-5-13-6-7/h1-2,5-6H,3-4H2
InChIKeyJSGUMRZLUKZSSN-UHFFFAOYSA-N
MW203.16 g/mol
LogP2.15
Rot. Bonds3

About 1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one

1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one (PubChem CID 129453005) has the molecular formula C9H8F3NO and a molecular weight of 203.16 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one
PubChem CID129453005
Molecular FormulaC9H8F3NO
Molecular Weight203.16 g/mol
Exact Mass203.06
IUPAC Name1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO/c10-9(11,12)8(14)4-3-7-2-1-5-13-6-7/h1-2,5-6H,3-4H2
InChIKeyJSGUMRZLUKZSSN-UHFFFAOYSA-N
XLogP2.15
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
2-oxo-4-pyridin-3-ylbutanoic acid
CID 12014964
3-pyridin-3-yl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 102709606
1-amino-4-pyridin-3-ylbutan-2-one
CID 82414894
5,5-dimethyl-1-pyridin-3-ylhexan-3-one
CID 58286829
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 105086241
3-pyridin-3-yl-1-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 105094623
4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride
CID 163330137
N-(3,3-difluoro-2-hydroxypropyl)-3-pyridin-3-ylpropanamide
CID 103769874
N-methyl-3-pyridin-3-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 134003798
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one (CID 129453005) is 1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one is O=C(CCc1cccnc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one?
The InChIKey is JSGUMRZLUKZSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO/c10-9(11,12)8(14)4-3-7-2-1-5-13-6-7/h1-2,5-6H,3-4H2.
What are the key properties of 1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one?
1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one has a molecular weight of 203.16 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 129453005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).