4,5-dimethoxy-6-(trifluoromethoxy)pyridine-3-carbonitrile

C9H7F3N2O3 — CID 133096110

IUPAC4,5-dimethoxy-6-(trifluoromethoxy)pyridine-3-carbonitrile
SMILESCOc1c(C#N)cnc(OC(F)(F)F)c1OC
InChIInChI=1S/C9H7F3N2O3/c1-15-6-5(3-13)4-14-8(7(6)16-2)17-9(10,11)12/h4H,1-2H3
InChIKeyDOPACOILTQBSSQ-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.87
Rot. Bonds3

About 4,5-dimethoxy-6-(trifluoromethoxy)pyridine-3-carbonitrile

4,5-dimethoxy-6-(trifluoromethoxy)pyridine-3-carbonitrile (PubChem CID 133096110) has the molecular formula C9H7F3N2O3 and a molecular weight of 248.16 g/mol. Its IUPAC name is 4,5-dimethoxy-6-(trifluoromethoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,5-dimethoxy-6-(trifluoromethoxy)pyridine-3-carbonitrile
PubChem CID133096110
Molecular FormulaC9H7F3N2O3
Molecular Weight248.16 g/mol
Exact Mass248.04
IUPAC Name4,5-dimethoxy-6-(trifluoromethoxy)pyridine-3-carbonitrile
SMILESCOc1c(C#N)cnc(OC(F)(F)F)c1OC
InChIInChI=1S/C9H7F3N2O3/c1-15-6-5(3-13)4-14-8(7(6)16-2)17-9(10,11)12/h4H,1-2H3
InChIKeyDOPACOILTQBSSQ-UHFFFAOYSA-N
XLogP1.87
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-difluoro-6-(trifluoromethoxy)pyridine-3-carbonitrile
CID 133096108
6-amino-5-methyl-4-(trifluoromethoxy)pyridine-3-carbonitrile
CID 119000736
2-[4-(aminomethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118807259
methyl 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 133097092
5,6-dibromo-4-(trifluoromethoxy)pyridine-3-carbonitrile
CID 133096082
5-amino-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-3-carbonitrile
CID 133095321
4-methoxy-5,6-dimethylpyridine-3-carbonitrile
CID 163496494
5-amino-6-(hydroxymethyl)-4-(trifluoromethoxy)pyridine-3-carbonitrile
CID 131600848
5-methyl-4-(trifluoromethoxy)pyridine-3-carbonitrile
CID 130091836
6-amino-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbonitrile
CID 119021778
6-amino-4-methyl-5-(trifluoromethoxy)pyridine-3-carbonitrile
CID 131630348
5-amino-6-iodo-4-(trifluoromethoxy)pyridine-3-carbonitrile
CID 131624819

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-6-(trifluoromethoxy)pyridine-3-carbonitrile?
The IUPAC name of 4,5-dimethoxy-6-(trifluoromethoxy)pyridine-3-carbonitrile (CID 133096110) is 4,5-dimethoxy-6-(trifluoromethoxy)pyridine-3-carbonitrile.
What is the SMILES notation for 4,5-dimethoxy-6-(trifluoromethoxy)pyridine-3-carbonitrile?
The canonical SMILES for 4,5-dimethoxy-6-(trifluoromethoxy)pyridine-3-carbonitrile is COc1c(C#N)cnc(OC(F)(F)F)c1OC.
What is the InChIKey of 4,5-dimethoxy-6-(trifluoromethoxy)pyridine-3-carbonitrile?
The InChIKey is DOPACOILTQBSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O3/c1-15-6-5(3-13)4-14-8(7(6)16-2)17-9(10,11)12/h4H,1-2H3.
What are the key properties of 4,5-dimethoxy-6-(trifluoromethoxy)pyridine-3-carbonitrile?
4,5-dimethoxy-6-(trifluoromethoxy)pyridine-3-carbonitrile has a molecular weight of 248.16 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-6-(trifluoromethoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 133096110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).