2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile

C12H12F3N3 — CID 103525261

IUPAC2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(C)=CCNc1nc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C12H12F3N3/c1-8(2)5-6-17-11-9(7-16)3-4-10(18-11)12(13,14)15/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyIPDMTSXXKBTPNA-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.35
Rot. Bonds3

About 2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile

2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 103525261) has the molecular formula C12H12F3N3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID103525261
Molecular FormulaC12H12F3N3
Molecular Weight255.24 g/mol
Exact Mass255.10
IUPAC Name2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(C)=CCNc1nc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C12H12F3N3/c1-8(2)5-6-17-11-9(7-16)3-4-10(18-11)12(13,14)15/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyIPDMTSXXKBTPNA-UHFFFAOYSA-N
XLogP3.35
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
CID 78966293
2-(2-methylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966408
2-(tert-butylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966207
N-tert-butyl-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]acetamide
CID 78965975
2-(2,3-dihydroxypropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79877007
2-[(4-hydroxycyclohexyl)methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 106130022
2-(2-aminobutylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79877084
2-[(2-methylcyclopropyl)methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 113236782
2-[(1-hydroxycyclobutyl)methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 115629510
2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 71503682
2-[(4-methoxy-2,2-dimethylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 104624076
4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid
CID 80539504

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 103525261) is 2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile is CC(C)=CCNc1nc(C(F)(F)F)ccc1C#N.
What is the InChIKey of 2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is IPDMTSXXKBTPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3/c1-8(2)5-6-17-11-9(7-16)3-4-10(18-11)12(13,14)15/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 255.24 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 103525261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).