3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-hydroxyphenyl)-3,4-dihydropyridin-2-one

C13H10ClF4NO2 — CID 153452084

IUPAC3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-hydroxyphenyl)-3,4-dihydropyridin-2-one
SMILESO=C1C(Cl)CC=C(c2c(F)cc(O)cc2F)N1CC(F)F
InChIInChI=1S/C13H10ClF4NO2/c14-7-1-2-10(19(13(7)21)5-11(17)18)12-8(15)3-6(20)4-9(12)16/h2-4,7,11,20H,1,5H2
InChIKeyDKHIXVDKRHLPSM-UHFFFAOYSA-N
MW323.67 g/mol
LogP3.12
Rot. Bonds3

About 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-hydroxyphenyl)-3,4-dihydropyridin-2-one

3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-hydroxyphenyl)-3,4-dihydropyridin-2-one (PubChem CID 153452084) has the molecular formula C13H10ClF4NO2 and a molecular weight of 323.67 g/mol. Its IUPAC name is 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-hydroxyphenyl)-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-hydroxyphenyl)-3,4-dihydropyridin-2-one
PubChem CID153452084
Molecular FormulaC13H10ClF4NO2
Molecular Weight323.67 g/mol
Exact Mass323.03
IUPAC Name3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-hydroxyphenyl)-3,4-dihydropyridin-2-one
SMILESO=C1C(Cl)CC=C(c2c(F)cc(O)cc2F)N1CC(F)F
InChIInChI=1S/C13H10ClF4NO2/c14-7-1-2-10(19(13(7)21)5-11(17)18)12-8(15)3-6(20)4-9(12)16/h2-4,7,11,20H,1,5H2
InChIKeyDKHIXVDKRHLPSM-UHFFFAOYSA-N
XLogP3.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.67
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-hydroxyphenyl)-3,4-dihydropyridin-2-one?
The IUPAC name of 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-hydroxyphenyl)-3,4-dihydropyridin-2-one (CID 153452084) is 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-hydroxyphenyl)-3,4-dihydropyridin-2-one.
What is the SMILES notation for 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-hydroxyphenyl)-3,4-dihydropyridin-2-one?
The canonical SMILES for 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-hydroxyphenyl)-3,4-dihydropyridin-2-one is O=C1C(Cl)CC=C(c2c(F)cc(O)cc2F)N1CC(F)F.
What is the InChIKey of 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-hydroxyphenyl)-3,4-dihydropyridin-2-one?
The InChIKey is DKHIXVDKRHLPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF4NO2/c14-7-1-2-10(19(13(7)21)5-11(17)18)12-8(15)3-6(20)4-9(12)16/h2-4,7,11,20H,1,5H2.
What are the key properties of 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-hydroxyphenyl)-3,4-dihydropyridin-2-one?
3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-hydroxyphenyl)-3,4-dihydropyridin-2-one has a molecular weight of 323.67 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-hydroxyphenyl)-3,4-dihydropyridin-2-one is sourced from PubChem (CID 153452084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).