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

C10H10F3NO — CID 132934559

IUPAC1,1,1-trifluoro-3-methyl-4-pyridin-4-ylbutan-2-one
SMILESCC(Cc1ccncc1)C(=O)C(F)(F)F
InChIInChI=1S/C10H10F3NO/c1-7(9(15)10(11,12)13)6-8-2-4-14-5-3-8/h2-5,7H,6H2,1H3
InChIKeyBHVVSMGCVGBUJC-UHFFFAOYSA-N
MW217.19 g/mol
LogP2.39
Rot. Bonds3

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

1,1,1-trifluoro-3-methyl-4-pyridin-4-ylbutan-2-one (PubChem CID 132934559) has the molecular formula C10H10F3NO and a molecular weight of 217.19 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methyl-4-pyridin-4-ylbutan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-methyl-4-pyridin-4-ylbutan-2-one
PubChem CID132934559
Molecular FormulaC10H10F3NO
Molecular Weight217.19 g/mol
Exact Mass217.07
IUPAC Name1,1,1-trifluoro-3-methyl-4-pyridin-4-ylbutan-2-one
SMILESCC(Cc1ccncc1)C(=O)C(F)(F)F
InChIInChI=1S/C10H10F3NO/c1-7(9(15)10(11,12)13)6-8-2-4-14-5-3-8/h2-5,7H,6H2,1H3
InChIKeyBHVVSMGCVGBUJC-UHFFFAOYSA-N
XLogP2.39
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-methyl-4-pyridin-4-ylbutan-2-one
CID 130031436
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
(2S)-1-pyridin-4-ylpropan-2-ol
CID 94470889
(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-ol
CID 96823406
3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid
CID 83136840
(2R)-1-pyridin-4-ylbutan-2-ol
CID 94470888
1,1,1-trifluoro-N-propan-2-yl-3-pyridin-4-ylpropan-2-amine
CID 115705515
1,5-bis(4-methylphenyl)-2,4-dipyridin-4-ylpentan-3-one
CID 150059098
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-pyridin-4-ylpropanoic acid
CID 91438013
4-amino-3-methyl-1-pyridin-4-ylbutan-2-one
CID 116564669
[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride
CID 10515061
2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 84705639

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-methyl-4-pyridin-4-ylbutan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-methyl-4-pyridin-4-ylbutan-2-one (CID 132934559) is 1,1,1-trifluoro-3-methyl-4-pyridin-4-ylbutan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-methyl-4-pyridin-4-ylbutan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-methyl-4-pyridin-4-ylbutan-2-one is CC(Cc1ccncc1)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-methyl-4-pyridin-4-ylbutan-2-one?
The InChIKey is BHVVSMGCVGBUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO/c1-7(9(15)10(11,12)13)6-8-2-4-14-5-3-8/h2-5,7H,6H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-methyl-4-pyridin-4-ylbutan-2-one?
1,1,1-trifluoro-3-methyl-4-pyridin-4-ylbutan-2-one has a molecular weight of 217.19 g/mol, XLogP of 2.39, 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-3-methyl-4-pyridin-4-ylbutan-2-one is sourced from PubChem (CID 132934559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).