4-chloro-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate

C11H14ClF2NO3 — CID 177239515

IUPAC4-chloro-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate
SMILESCCOC=O.Cc1c(Cl)cc(C(C)(F)F)[nH]c1=O
InChIInChI=1S/C8H8ClF2NO.C3H6O2/c1-4-5(9)3-6(8(2,10)11)12-7(4)13;1-2-5-3-4/h3H,1-2H3,(H,12,13);3H,2H2,1H3
InChIKeyPCHOSDQKCIHKIU-UHFFFAOYSA-N
MW281.69 g/mol
LogP2.63
Rot. Bonds3

About 4-chloro-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate

4-chloro-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate (PubChem CID 177239515) has the molecular formula C11H14ClF2NO3 and a molecular weight of 281.69 g/mol. Its IUPAC name is 4-chloro-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate.

Molecular Properties

Compound Name4-chloro-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate
PubChem CID177239515
Molecular FormulaC11H14ClF2NO3
Molecular Weight281.69 g/mol
Exact Mass281.06
IUPAC Name4-chloro-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate
SMILESCCOC=O.Cc1c(Cl)cc(C(C)(F)F)[nH]c1=O
InChIInChI=1S/C8H8ClF2NO.C3H6O2/c1-4-5(9)3-6(8(2,10)11)12-7(4)13;1-2-5-3-4/h3H,1-2H3,(H,12,13);3H,2H2,1H3
InChIKeyPCHOSDQKCIHKIU-UHFFFAOYSA-N
XLogP2.63
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate?
The IUPAC name of 4-chloro-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate (CID 177239515) is 4-chloro-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate.
What is the SMILES notation for 4-chloro-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate?
The canonical SMILES for 4-chloro-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate is CCOC=O.Cc1c(Cl)cc(C(C)(F)F)[nH]c1=O.
What is the InChIKey of 4-chloro-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate?
The InChIKey is PCHOSDQKCIHKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2NO.C3H6O2/c1-4-5(9)3-6(8(2,10)11)12-7(4)13;1-2-5-3-4/h3H,1-2H3,(H,12,13);3H,2H2,1H3.
What are the key properties of 4-chloro-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate?
4-chloro-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate has a molecular weight of 281.69 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate is sourced from PubChem (CID 177239515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).