3-(5-butanoyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one

C17H14ClF4NO2 — CID 15457072

IUPAC3-(5-butanoyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one
SMILESCCCC(=O)c1cc(-c2ccc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C17H14ClF4NO2/c1-3-4-14(24)11-7-10(13(19)8-12(11)18)9-5-6-15(17(20,21)22)23(2)16(9)25/h5-8H,3-4H2,1-2H3
InChIKeyPTEVBYHAWBNMIK-UHFFFAOYSA-N
MW375.75 g/mol
LogP4.85
Rot. Bonds4

About 3-(5-butanoyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one

3-(5-butanoyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one (PubChem CID 15457072) has the molecular formula C17H14ClF4NO2 and a molecular weight of 375.75 g/mol. Its IUPAC name is 3-(5-butanoyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-(5-butanoyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one
PubChem CID15457072
Molecular FormulaC17H14ClF4NO2
Molecular Weight375.75 g/mol
Exact Mass375.06
IUPAC Name3-(5-butanoyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one
SMILESCCCC(=O)c1cc(-c2ccc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C17H14ClF4NO2/c1-3-4-14(24)11-7-10(13(19)8-12(11)18)9-5-6-15(17(20,21)22)23(2)16(9)25/h5-8H,3-4H2,1-2H3
InChIKeyPTEVBYHAWBNMIK-UHFFFAOYSA-N
XLogP4.85
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.75
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 2746342
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CID 6450932
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CID 20841526
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CID 60157068
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CID 71851370
CID 71851370
CID 15457048
CID 15457048
CID 15457049
CID 15457049
CID 15457065
CID 15457065
CID 15457066
CID 15457066
CID 15457067
CID 15457067
CID 15457068
CID 15457068
CID 15457188
CID 15457188

Frequently Asked Questions

What is the IUPAC name of 3-(5-butanoyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-(5-butanoyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one (CID 15457072) is 3-(5-butanoyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-(5-butanoyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-(5-butanoyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one is CCCC(=O)c1cc(-c2ccc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 3-(5-butanoyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is PTEVBYHAWBNMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF4NO2/c1-3-4-14(24)11-7-10(13(19)8-12(11)18)9-5-6-15(17(20,21)22)23(2)16(9)25/h5-8H,3-4H2,1-2H3.
What are the key properties of 3-(5-butanoyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one?
3-(5-butanoyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 375.75 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butanoyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 15457072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).