6-(1,3-benzodioxol-5-yl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C15H9F3N2O2 — CID 2110872

IUPAC6-(1,3-benzodioxol-5-yl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C15H9F3N2O2/c1-8-10(6-19)11(15(16,17)18)5-12(20-8)9-2-3-13-14(4-9)22-7-21-13/h2-5H,7H2,1H3
InChIKeyDEOOCHWXUISLDB-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.68
Rot. Bonds1

About 6-(1,3-benzodioxol-5-yl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(1,3-benzodioxol-5-yl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 2110872) has the molecular formula C15H9F3N2O2 and a molecular weight of 306.24 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID2110872
Molecular FormulaC15H9F3N2O2
Molecular Weight306.24 g/mol
Exact Mass306.06
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C15H9F3N2O2/c1-8-10(6-19)11(15(16,17)18)5-12(20-8)9-2-3-13-14(4-9)22-7-21-13/h2-5H,7H2,1H3
InChIKeyDEOOCHWXUISLDB-UHFFFAOYSA-N
XLogP3.68
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 2110872) is 6-(1,3-benzodioxol-5-yl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is DEOOCHWXUISLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O2/c1-8-10(6-19)11(15(16,17)18)5-12(20-8)9-2-3-13-14(4-9)22-7-21-13/h2-5H,7H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(1,3-benzodioxol-5-yl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 306.24 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2110872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).