methyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate

C10H5F5N2O2 — CID 133106944

IUPACmethyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(F)F)cc(C#N)c1C(F)(F)F
InChIInChI=1S/C10H5F5N2O2/c1-19-9(18)7-6(10(13,14)15)4(3-16)2-5(17-7)8(11)12/h2,8H,1H3
InChIKeyHEFKGVURXSLDND-UHFFFAOYSA-N
MW280.15 g/mol
LogP2.70
Rot. Bonds2

About methyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate

methyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 133106944) has the molecular formula C10H5F5N2O2 and a molecular weight of 280.15 g/mol. Its IUPAC name is methyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID133106944
Molecular FormulaC10H5F5N2O2
Molecular Weight280.15 g/mol
Exact Mass280.03
IUPAC Namemethyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(F)F)cc(C#N)c1C(F)(F)F
InChIInChI=1S/C10H5F5N2O2/c1-19-9(18)7-6(10(13,14)15)4(3-16)2-5(17-7)8(11)12/h2,8H,1H3
InChIKeyHEFKGVURXSLDND-UHFFFAOYSA-N
XLogP2.70
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(aminomethyl)-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 133084570
methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate
CID 134686496
methyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 133106377
methyl 3-amino-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134684128
2-bromo-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-4-carbonitrile
CID 119014075
methyl 2-[2-cyano-6-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 133106141
methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate
CID 134647858
methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate
CID 134645665
methyl 5-cyano-2-(difluoromethyl)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 133106647
ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 133107301
methyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate
CID 134664181
methyl 2-[2-bromo-4-cyano-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134686057

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate (CID 133106944) is methyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1nc(C(F)F)cc(C#N)c1C(F)(F)F.
What is the InChIKey of methyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is HEFKGVURXSLDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F5N2O2/c1-19-9(18)7-6(10(13,14)15)4(3-16)2-5(17-7)8(11)12/h2,8H,1H3.
What are the key properties of methyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate?
methyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 280.15 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 133106944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).