6-[cyano-[2-(trifluoromethoxy)phenyl]methyl]-3-methylpyridine-2-carbonitrile

C16H10F3N3O — CID 56604825

IUPAC6-[cyano-[2-(trifluoromethoxy)phenyl]methyl]-3-methylpyridine-2-carbonitrile
SMILESCc1ccc(C(C#N)c2ccccc2OC(F)(F)F)nc1C#N
InChIInChI=1S/C16H10F3N3O/c1-10-6-7-13(22-14(10)9-21)12(8-20)11-4-2-3-5-15(11)23-16(17,18)19/h2-7,12H,1H3
InChIKeyXVTKWZFHNAPOEO-UHFFFAOYSA-N
MW317.27 g/mol
LogP3.82
Rot. Bonds3

About 6-[cyano-[2-(trifluoromethoxy)phenyl]methyl]-3-methylpyridine-2-carbonitrile

6-[cyano-[2-(trifluoromethoxy)phenyl]methyl]-3-methylpyridine-2-carbonitrile (PubChem CID 56604825) has the molecular formula C16H10F3N3O and a molecular weight of 317.27 g/mol. Its IUPAC name is 6-[cyano-[2-(trifluoromethoxy)phenyl]methyl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[cyano-[2-(trifluoromethoxy)phenyl]methyl]-3-methylpyridine-2-carbonitrile
PubChem CID56604825
Molecular FormulaC16H10F3N3O
Molecular Weight317.27 g/mol
Exact Mass317.08
IUPAC Name6-[cyano-[2-(trifluoromethoxy)phenyl]methyl]-3-methylpyridine-2-carbonitrile
SMILESCc1ccc(C(C#N)c2ccccc2OC(F)(F)F)nc1C#N
InChIInChI=1S/C16H10F3N3O/c1-10-6-7-13(22-14(10)9-21)12(8-20)11-4-2-3-5-15(11)23-16(17,18)19/h2-7,12H,1H3
InChIKeyXVTKWZFHNAPOEO-UHFFFAOYSA-N
XLogP3.82
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[cyano-[2-(trifluoromethoxy)phenyl]methyl]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 6-[cyano-[2-(trifluoromethoxy)phenyl]methyl]-3-methylpyridine-2-carbonitrile (CID 56604825) is 6-[cyano-[2-(trifluoromethoxy)phenyl]methyl]-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 6-[cyano-[2-(trifluoromethoxy)phenyl]methyl]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 6-[cyano-[2-(trifluoromethoxy)phenyl]methyl]-3-methylpyridine-2-carbonitrile is Cc1ccc(C(C#N)c2ccccc2OC(F)(F)F)nc1C#N.
What is the InChIKey of 6-[cyano-[2-(trifluoromethoxy)phenyl]methyl]-3-methylpyridine-2-carbonitrile?
The InChIKey is XVTKWZFHNAPOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O/c1-10-6-7-13(22-14(10)9-21)12(8-20)11-4-2-3-5-15(11)23-16(17,18)19/h2-7,12H,1H3.
What are the key properties of 6-[cyano-[2-(trifluoromethoxy)phenyl]methyl]-3-methylpyridine-2-carbonitrile?
6-[cyano-[2-(trifluoromethoxy)phenyl]methyl]-3-methylpyridine-2-carbonitrile has a molecular weight of 317.27 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyano-[2-(trifluoromethoxy)phenyl]methyl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 56604825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).