methyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C10H5F5N2O2 — CID 133106211

IUPACmethyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C(F)(F)F)c(C#N)c1C(F)F
InChIInChI=1S/C10H5F5N2O2/c1-19-9(18)5-3-17-7(10(13,14)15)4(2-16)6(5)8(11)12/h3,8H,1H3
InChIKeyUJOJJKMFBVXPFT-UHFFFAOYSA-N
MW280.15 g/mol
LogP2.70
Rot. Bonds2

About methyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 133106211) has the molecular formula C10H5F5N2O2 and a molecular weight of 280.15 g/mol. Its IUPAC name is methyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID133106211
Molecular FormulaC10H5F5N2O2
Molecular Weight280.15 g/mol
Exact Mass280.03
IUPAC Namemethyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C(F)(F)F)c(C#N)c1C(F)F
InChIInChI=1S/C10H5F5N2O2/c1-19-9(18)5-3-17-7(10(13,14)15)4(2-16)6(5)8(11)12/h3,8H,1H3
InChIKeyUJOJJKMFBVXPFT-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-(difluoromethyl)-5-fluoro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133103913
methyl 4-(difluoromethyl)-5-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133101747
methyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133106205
4-(difluoromethyl)-5-formyl-2-(trifluoromethyl)pyridine-3-carbonitrile
CID 133106249
methyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 130103653
methyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate
CID 134686079
methyl 6-cyano-5-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134673866
methyl 5-cyano-6-(difluoromethyl)-4-iodopyridine-3-carboxylate
CID 130077654
methyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133100970
methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate
CID 131321771
methyl 3-cyano-4-(difluoromethyl)-5-hydroxypyridine-2-carboxylate
CID 130076940
methyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 133106377

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 133106211) is methyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnc(C(F)(F)F)c(C#N)c1C(F)F.
What is the InChIKey of methyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is UJOJJKMFBVXPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F5N2O2/c1-19-9(18)5-3-17-7(10(13,14)15)4(2-16)6(5)8(11)12/h3,8H,1H3.
What are the key properties of methyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-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 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 133106211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).