3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile

C12H13ClF3N3O — CID 102715889

IUPAC3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C12H13ClF3N3O/c1-20-6-5-19(4-2-3-17)11-8-9(12(14,15)16)7-10(13)18-11/h7-8H,2,4-6H2,1H3
InChIKeyGNDKMHVCZQXADZ-UHFFFAOYSA-N
MW307.70 g/mol
LogP3.12
Rot. Bonds6

About 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile

3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile (PubChem CID 102715889) has the molecular formula C12H13ClF3N3O and a molecular weight of 307.70 g/mol. Its IUPAC name is 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile
PubChem CID102715889
Molecular FormulaC12H13ClF3N3O
Molecular Weight307.70 g/mol
Exact Mass307.07
IUPAC Name3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C12H13ClF3N3O/c1-20-6-5-19(4-2-3-17)11-8-9(12(14,15)16)7-10(13)18-11/h7-8H,2,4-6H2,1H3
InChIKeyGNDKMHVCZQXADZ-UHFFFAOYSA-N
XLogP3.12
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile 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 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile (CID 102715889) is 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)c1cc(C(F)(F)F)cc(Cl)n1.
What is the InChIKey of 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is GNDKMHVCZQXADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O/c1-20-6-5-19(4-2-3-17)11-8-9(12(14,15)16)7-10(13)18-11/h7-8H,2,4-6H2,1H3.
What are the key properties of 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile?
3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 307.70 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 102715889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).