2-[5-ethynyl-3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]-3-methylbut-2-enenitrile

C15H13F3N2 — CID 166075846

IUPAC2-[5-ethynyl-3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]-3-methylbut-2-enenitrile
SMILESC#Cc1c(C(F)(F)F)nc(C(C#N)=C(C)C)c(C)c1C
InChIInChI=1S/C15H13F3N2/c1-6-11-9(4)10(5)13(12(7-19)8(2)3)20-14(11)15(16,17)18/h1H,2-5H3
InChIKeyQKTLHIICOAENPR-UHFFFAOYSA-N
MW278.28 g/mol
LogP4.02
Rot. Bonds1

About 2-[5-ethynyl-3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]-3-methylbut-2-enenitrile

2-[5-ethynyl-3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]-3-methylbut-2-enenitrile (PubChem CID 166075846) has the molecular formula C15H13F3N2 and a molecular weight of 278.28 g/mol. Its IUPAC name is 2-[5-ethynyl-3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]-3-methylbut-2-enenitrile.

Molecular Properties

Compound Name2-[5-ethynyl-3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]-3-methylbut-2-enenitrile
PubChem CID166075846
Molecular FormulaC15H13F3N2
Molecular Weight278.28 g/mol
Exact Mass278.10
IUPAC Name2-[5-ethynyl-3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]-3-methylbut-2-enenitrile
SMILESC#Cc1c(C(F)(F)F)nc(C(C#N)=C(C)C)c(C)c1C
InChIInChI=1S/C15H13F3N2/c1-6-11-9(4)10(5)13(12(7-19)8(2)3)20-14(11)15(16,17)18/h1H,2-5H3
InChIKeyQKTLHIICOAENPR-UHFFFAOYSA-N
XLogP4.02
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[5-ethynyl-3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]-3-methylbut-2-enenitrile 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 2-[5-ethynyl-3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]-3-methylbut-2-enenitrile?
The IUPAC name of 2-[5-ethynyl-3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]-3-methylbut-2-enenitrile (CID 166075846) is 2-[5-ethynyl-3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]-3-methylbut-2-enenitrile.
What is the SMILES notation for 2-[5-ethynyl-3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]-3-methylbut-2-enenitrile?
The canonical SMILES for 2-[5-ethynyl-3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]-3-methylbut-2-enenitrile is C#Cc1c(C(F)(F)F)nc(C(C#N)=C(C)C)c(C)c1C.
What is the InChIKey of 2-[5-ethynyl-3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]-3-methylbut-2-enenitrile?
The InChIKey is QKTLHIICOAENPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2/c1-6-11-9(4)10(5)13(12(7-19)8(2)3)20-14(11)15(16,17)18/h1H,2-5H3.
What are the key properties of 2-[5-ethynyl-3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]-3-methylbut-2-enenitrile?
2-[5-ethynyl-3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]-3-methylbut-2-enenitrile has a molecular weight of 278.28 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethynyl-3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]-3-methylbut-2-enenitrile is sourced from PubChem (CID 166075846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).