6-[butan-2-yl(methyl)amino]-2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile

C12H13ClF3N3 — CID 11185422

IUPAC6-[butan-2-yl(methyl)amino]-2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCC(C)N(C)c1cc(C(F)(F)F)c(C#N)c(Cl)n1
InChIInChI=1S/C12H13ClF3N3/c1-4-7(2)19(3)10-5-9(12(14,15)16)8(6-17)11(13)18-10/h5,7H,4H2,1-3H3
InChIKeyRRKIVWKPDJMNSU-UHFFFAOYSA-N
MW291.70 g/mol
LogP3.86
Rot. Bonds3

About 6-[butan-2-yl(methyl)amino]-2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile

6-[butan-2-yl(methyl)amino]-2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 11185422) has the molecular formula C12H13ClF3N3 and a molecular weight of 291.70 g/mol. Its IUPAC name is 6-[butan-2-yl(methyl)amino]-2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[butan-2-yl(methyl)amino]-2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID11185422
Molecular FormulaC12H13ClF3N3
Molecular Weight291.70 g/mol
Exact Mass291.08
IUPAC Name6-[butan-2-yl(methyl)amino]-2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCC(C)N(C)c1cc(C(F)(F)F)c(C#N)c(Cl)n1
InChIInChI=1S/C12H13ClF3N3/c1-4-7(2)19(3)10-5-9(12(14,15)16)8(6-17)11(13)18-10/h5,7H,4H2,1-3H3
InChIKeyRRKIVWKPDJMNSU-UHFFFAOYSA-N
XLogP3.86
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[butan-2-yl(methyl)amino]-2-chloro-4-(trifluoromethyl)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

Frequently Asked Questions

What is the IUPAC name of 6-[butan-2-yl(methyl)amino]-2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[butan-2-yl(methyl)amino]-2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 11185422) is 6-[butan-2-yl(methyl)amino]-2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[butan-2-yl(methyl)amino]-2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[butan-2-yl(methyl)amino]-2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile is CCC(C)N(C)c1cc(C(F)(F)F)c(C#N)c(Cl)n1.
What is the InChIKey of 6-[butan-2-yl(methyl)amino]-2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is RRKIVWKPDJMNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3/c1-4-7(2)19(3)10-5-9(12(14,15)16)8(6-17)11(13)18-10/h5,7H,4H2,1-3H3.
What are the key properties of 6-[butan-2-yl(methyl)amino]-2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[butan-2-yl(methyl)amino]-2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 291.70 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butan-2-yl(methyl)amino]-2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 11185422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).