6-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2-carbonitrile

C14H8F2N2O2 — CID 150452768

IUPAC6-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2-carbonitrile
SMILESCc1ccc(-c2ccc3c(c2)OC(F)(F)O3)nc1C#N
InChIInChI=1S/C14H8F2N2O2/c1-8-2-4-10(18-11(8)7-17)9-3-5-12-13(6-9)20-14(15,16)19-12/h2-6H,1H3
InChIKeyHODSBEDQLQXXFP-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.25
Rot. Bonds1

About 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2-carbonitrile

6-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2-carbonitrile (PubChem CID 150452768) has the molecular formula C14H8F2N2O2 and a molecular weight of 274.23 g/mol. Its IUPAC name is 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2-carbonitrile
PubChem CID150452768
Molecular FormulaC14H8F2N2O2
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name6-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2-carbonitrile
SMILESCc1ccc(-c2ccc3c(c2)OC(F)(F)O3)nc1C#N
InChIInChI=1S/C14H8F2N2O2/c1-8-2-4-10(18-11(8)7-17)9-3-5-12-13(6-9)20-14(15,16)19-12/h2-6H,1H3
InChIKeyHODSBEDQLQXXFP-UHFFFAOYSA-N
XLogP3.25
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile
CID 122478960
2,2-difluoro-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzodioxole
CID 58688870
6-fluoro-3-methylpyridine-2-carbonitrile
CID 104546694
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole-4-carbaldehyde
CID 122477259
3-(3-bromophenyl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole
CID 146634012
4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzonitrile
CID 18414569
(2S)-1-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 176914325
5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-5-(difluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122478218
6-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine
CID 58103115
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole
CID 58641815
4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole
CID 164900430
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-1H-pyrazole
CID 59363980

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2-carbonitrile?
The IUPAC name of 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2-carbonitrile (CID 150452768) is 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2-carbonitrile is Cc1ccc(-c2ccc3c(c2)OC(F)(F)O3)nc1C#N.
What is the InChIKey of 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2-carbonitrile?
The InChIKey is HODSBEDQLQXXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N2O2/c1-8-2-4-10(18-11(8)7-17)9-3-5-12-13(6-9)20-14(15,16)19-12/h2-6H,1H3.
What are the key properties of 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2-carbonitrile?
6-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2-carbonitrile has a molecular weight of 274.23 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 150452768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).