ethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate

C10H8F5NO3 — CID 133102469

IUPACethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1[nH]c(=O)cc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C10H8F5NO3/c1-2-19-9(18)7-6(8(11)12)4(10(13,14)15)3-5(17)16-7/h3,8H,2H2,1H3,(H,16,17)
InChIKeyDQOWALDRVDLDTJ-UHFFFAOYSA-N
MW285.17 g/mol
LogP2.51
Rot. Bonds3

About ethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate

ethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate (PubChem CID 133102469) has the molecular formula C10H8F5NO3 and a molecular weight of 285.17 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate
PubChem CID133102469
Molecular FormulaC10H8F5NO3
Molecular Weight285.17 g/mol
Exact Mass285.04
IUPAC Nameethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1[nH]c(=O)cc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C10H8F5NO3/c1-2-19-9(18)7-6(8(11)12)4(10(13,14)15)3-5(17)16-7/h3,8H,2H2,1H3,(H,16,17)
InChIKeyDQOWALDRVDLDTJ-UHFFFAOYSA-N
XLogP2.51
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 141269481
ethyl 4-(difluoromethyl)-3-iodo-6-oxo-1H-pyridine-2-carboxylate
CID 133103721
6-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 118853573
ethyl 3-amino-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 133093415
ethyl 6-cyano-3-(difluoromethyl)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133106970
diethyl 4,6-bis(trifluoromethyl)-1H-indole-2,3-dicarboxylate
CID 19030639
ethyl 3-(difluoromethyl)-6-methyl-2-oxo-1H-pyridine-4-carboxylate
CID 133103413
ethyl 4-amino-2-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 133093404
ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate
CID 133102959
ethyl 3-fluoro-6-oxo-1H-pyridine-2-carboxylate
CID 46311365
ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 59807541
ethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 134684512

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate?
The IUPAC name of ethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate (CID 133102469) is ethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate is CCOC(=O)c1[nH]c(=O)cc(C(F)(F)F)c1C(F)F.
What is the InChIKey of ethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate?
The InChIKey is DQOWALDRVDLDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NO3/c1-2-19-9(18)7-6(8(11)12)4(10(13,14)15)3-5(17)16-7/h3,8H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate?
ethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate has a molecular weight of 285.17 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate is sourced from PubChem (CID 133102469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).