methyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate

C9H6F5NO3 — CID 133102257

IUPACmethyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)[nH]cc(C(F)(F)F)c1=O
InChIInChI=1S/C9H6F5NO3/c1-18-8(17)4-5(7(10)11)15-2-3(6(4)16)9(12,13)14/h2,7H,1H3,(H,15,16)
InChIKeyHZMDFGCBHAFARZ-UHFFFAOYSA-N
MW271.14 g/mol
LogP2.12
Rot. Bonds2

About methyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate

methyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate (PubChem CID 133102257) has the molecular formula C9H6F5NO3 and a molecular weight of 271.14 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
PubChem CID133102257
Molecular FormulaC9H6F5NO3
Molecular Weight271.14 g/mol
Exact Mass271.03
IUPAC Namemethyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)[nH]cc(C(F)(F)F)c1=O
InChIInChI=1S/C9H6F5NO3/c1-18-8(17)4-5(7(10)11)15-2-3(6(4)16)9(12,13)14/h2,7H,1H3,(H,15,16)
InChIKeyHZMDFGCBHAFARZ-UHFFFAOYSA-N
XLogP2.12
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130110472
methyl 4-hydroxy-2,6-bis(trifluoromethyl)benzoate
CID 134639096
methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate
CID 15370697
methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 134671936
methyl 2-(difluoromethyl)-3-methoxy-5-(trifluoromethyl)pyridine-4-carboxylate
CID 133098888
methyl 5-(difluoromethyl)-3-hydroxy-2-oxo-1H-pyridine-4-carboxylate
CID 130100268
methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate
CID 91880964
methyl 2-(difluoromethyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 130083978
methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130085281
methyl 2-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-3-carboxylate
CID 130082897
methyl 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130110469
methyl 6-chloro-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130072717

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate (CID 133102257) is methyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate is COC(=O)c1c(C(F)F)[nH]cc(C(F)(F)F)c1=O.
What is the InChIKey of methyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The InChIKey is HZMDFGCBHAFARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO3/c1-18-8(17)4-5(7(10)11)15-2-3(6(4)16)9(12,13)14/h2,7H,1H3,(H,15,16).
What are the key properties of methyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate?
methyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate has a molecular weight of 271.14 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 133102257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).