2-[(4-methoxy-2,2-dimethylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile

C14H18F3N3O — CID 104624076

IUPAC2-[(4-methoxy-2,2-dimethylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOCCC(C)(C)CNc1nc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C14H18F3N3O/c1-13(2,6-7-21-3)9-19-12-10(8-18)4-5-11(20-12)14(15,16)17/h4-5H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyCNZATZXFFCYAGC-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.45
Rot. Bonds6

About 2-[(4-methoxy-2,2-dimethylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[(4-methoxy-2,2-dimethylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 104624076) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[(4-methoxy-2,2-dimethylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-methoxy-2,2-dimethylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID104624076
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name2-[(4-methoxy-2,2-dimethylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOCCC(C)(C)CNc1nc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C14H18F3N3O/c1-13(2,6-7-21-3)9-19-12-10(8-18)4-5-11(20-12)14(15,16)17/h4-5H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyCNZATZXFFCYAGC-UHFFFAOYSA-N
XLogP3.45
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2,2-dimethylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(4-methoxy-2,2-dimethylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 104624076) is 2-[(4-methoxy-2,2-dimethylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-methoxy-2,2-dimethylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-methoxy-2,2-dimethylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile is COCCC(C)(C)CNc1nc(C(F)(F)F)ccc1C#N.
What is the InChIKey of 2-[(4-methoxy-2,2-dimethylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is CNZATZXFFCYAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-13(2,6-7-21-3)9-19-12-10(8-18)4-5-11(20-12)14(15,16)17/h4-5H,6-7,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[(4-methoxy-2,2-dimethylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(4-methoxy-2,2-dimethylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 301.31 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2,2-dimethylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 104624076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).