4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile

C11H12F3N3 — CID 113327555

IUPAC4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile
SMILESCc1ccnc(NCCCC(F)(F)F)c1C#N
InChIInChI=1S/C11H12F3N3/c1-8-3-6-17-10(9(8)7-15)16-5-2-4-11(12,13)14/h3,6H,2,4-5H2,1H3,(H,16,17)
InChIKeyIJBUAOGDMKOHEJ-UHFFFAOYSA-N
MW243.23 g/mol
LogP3.02
Rot. Bonds4

About 4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile

4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile (PubChem CID 113327555) has the molecular formula C11H12F3N3 and a molecular weight of 243.23 g/mol. Its IUPAC name is 4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile
PubChem CID113327555
Molecular FormulaC11H12F3N3
Molecular Weight243.23 g/mol
Exact Mass243.10
IUPAC Name4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile
SMILESCc1ccnc(NCCCC(F)(F)F)c1C#N
InChIInChI=1S/C11H12F3N3/c1-8-3-6-17-10(9(8)7-15)16-5-2-4-11(12,13)14/h3,6H,2,4-5H2,1H3,(H,16,17)
InChIKeyIJBUAOGDMKOHEJ-UHFFFAOYSA-N
XLogP3.02
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-hydroxypentylamino)-4-methylpyridine-3-carbonitrile
CID 107269156
4-methyl-2-(5-methylsulfanylpentylamino)pyridine-3-carbonitrile
CID 104925639
4-methyl-2-(3-propoxypropylamino)pyridine-3-carbonitrile
CID 82941151
2-(2-ethylsulfonylethylamino)-4-methylpyridine-3-carbonitrile
CID 113412232
4,6-dimethyl-2-(3,3,3-trifluoropropylamino)pyridine-3-carbonitrile
CID 63226839
4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide
CID 115519906
4-methyl-2-(3-methylpentan-3-ylamino)pyridine-3-carbonitrile
CID 106328949
2-[(2-amino-2-ethylbutyl)amino]-4-methylpyridine-3-carbonitrile
CID 113283263
2-[2-(2-hydroxypropylamino)ethylamino]-4-methylpyridine-3-carbonitrile
CID 104594443
2-[2-(cycloheptylamino)ethylamino]-4-methylpyridine-3-carbonitrile
CID 115306682
2-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile
CID 77184145
2-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylpyridine-3-carbonitrile
CID 104705443

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile (CID 113327555) is 4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile is Cc1ccnc(NCCCC(F)(F)F)c1C#N.
What is the InChIKey of 4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile?
The InChIKey is IJBUAOGDMKOHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3/c1-8-3-6-17-10(9(8)7-15)16-5-2-4-11(12,13)14/h3,6H,2,4-5H2,1H3,(H,16,17).
What are the key properties of 4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile?
4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile has a molecular weight of 243.23 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 113327555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).