methyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate

C10H5F5N2O2 — CID 133106377

IUPACmethyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C#N)c(C(F)F)c1C(F)(F)F
InChIInChI=1S/C10H5F5N2O2/c1-19-9(18)7-6(10(13,14)15)5(8(11)12)4(2-16)3-17-7/h3,8H,1H3
InChIKeyOBYLBSWVZOVHCN-UHFFFAOYSA-N
MW280.15 g/mol
LogP2.70
Rot. Bonds2

About methyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate

methyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 133106377) has the molecular formula C10H5F5N2O2 and a molecular weight of 280.15 g/mol. Its IUPAC name is methyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID133106377
Molecular FormulaC10H5F5N2O2
Molecular Weight280.15 g/mol
Exact Mass280.03
IUPAC Namemethyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C#N)c(C(F)F)c1C(F)(F)F
InChIInChI=1S/C10H5F5N2O2/c1-19-9(18)7-6(10(13,14)15)5(8(11)12)4(2-16)3-17-7/h3,8H,1H3
InChIKeyOBYLBSWVZOVHCN-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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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate (CID 133106377) is methyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1ncc(C#N)c(C(F)F)c1C(F)(F)F.
What is the InChIKey of methyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is OBYLBSWVZOVHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F5N2O2/c1-19-9(18)7-6(10(13,14)15)5(8(11)12)4(2-16)3-17-7/h3,8H,1H3.
What are the key properties of methyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate?
methyl 5-cyano-4-(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 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 133106377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).