(3-cyano-4,6-dimethyl-2-pyridinyl) 2,6-difluorobenzoate

C15H10F2N2O2 — CID 2726029

IUPAC(3-cyano-4,6-dimethyl-2-pyridinyl) 2,6-difluorobenzoate
SMILESCc1cc(C)c(C#N)c(OC(=O)c2c(F)cccc2F)n1
InChIInChI=1S/C15H10F2N2O2/c1-8-6-9(2)19-14(10(8)7-18)21-15(20)13-11(16)4-3-5-12(13)17/h3-6H,1-2H3
InChIKeySCEYPMISPUJPMH-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.07
Rot. Bonds2

About (3-cyano-4,6-dimethyl-2-pyridinyl) 2,6-difluorobenzoate

(3-cyano-4,6-dimethyl-2-pyridinyl) 2,6-difluorobenzoate (PubChem CID 2726029) has the molecular formula C15H10F2N2O2 and a molecular weight of 288.25 g/mol. Its IUPAC name is (3-cyano-4,6-dimethyl-2-pyridinyl) 2,6-difluorobenzoate.

Molecular Properties

Compound Name(3-cyano-4,6-dimethyl-2-pyridinyl) 2,6-difluorobenzoate
PubChem CID2726029
Molecular FormulaC15H10F2N2O2
Molecular Weight288.25 g/mol
Exact Mass288.07
IUPAC Name(3-cyano-4,6-dimethyl-2-pyridinyl) 2,6-difluorobenzoate
SMILESCc1cc(C)c(C#N)c(OC(=O)c2c(F)cccc2F)n1
InChIInChI=1S/C15H10F2N2O2/c1-8-6-9(2)19-14(10(8)7-18)21-15(20)13-11(16)4-3-5-12(13)17/h3-6H,1-2H3
InChIKeySCEYPMISPUJPMH-UHFFFAOYSA-N
XLogP3.07
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-4,6-dimethyl-2-pyridinyl) 2,6-difluorobenzoate?
The IUPAC name of (3-cyano-4,6-dimethyl-2-pyridinyl) 2,6-difluorobenzoate (CID 2726029) is (3-cyano-4,6-dimethyl-2-pyridinyl) 2,6-difluorobenzoate.
What is the SMILES notation for (3-cyano-4,6-dimethyl-2-pyridinyl) 2,6-difluorobenzoate?
The canonical SMILES for (3-cyano-4,6-dimethyl-2-pyridinyl) 2,6-difluorobenzoate is Cc1cc(C)c(C#N)c(OC(=O)c2c(F)cccc2F)n1.
What is the InChIKey of (3-cyano-4,6-dimethyl-2-pyridinyl) 2,6-difluorobenzoate?
The InChIKey is SCEYPMISPUJPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2O2/c1-8-6-9(2)19-14(10(8)7-18)21-15(20)13-11(16)4-3-5-12(13)17/h3-6H,1-2H3.
What are the key properties of (3-cyano-4,6-dimethyl-2-pyridinyl) 2,6-difluorobenzoate?
(3-cyano-4,6-dimethyl-2-pyridinyl) 2,6-difluorobenzoate has a molecular weight of 288.25 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4,6-dimethyl-2-pyridinyl) 2,6-difluorobenzoate is sourced from PubChem (CID 2726029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).