(2Z)-5-methyl-2-(1-pyrrolidin-1-ylethenyl)-3-(trifluoromethyl)hexa-2,4-dienenitrile

C14H17F3N2 — CID 156543790

IUPAC(2Z)-5-methyl-2-(1-pyrrolidin-1-ylethenyl)-3-(trifluoromethyl)hexa-2,4-dienenitrile
SMILESC=C(/C(C#N)=C(\C=C(C)C)C(F)(F)F)N1CCCC1
InChIInChI=1S/C14H17F3N2/c1-10(2)8-13(14(15,16)17)12(9-18)11(3)19-6-4-5-7-19/h8H,3-7H2,1-2H3/b13-12+
InChIKeyAGSWSBRSXPESRV-OUKQBFOZSA-N
MW270.30 g/mol
LogP3.94
Rot. Bonds3

About (2Z)-5-methyl-2-(1-pyrrolidin-1-ylethenyl)-3-(trifluoromethyl)hexa-2,4-dienenitrile

(2Z)-5-methyl-2-(1-pyrrolidin-1-ylethenyl)-3-(trifluoromethyl)hexa-2,4-dienenitrile (PubChem CID 156543790) has the molecular formula C14H17F3N2 and a molecular weight of 270.30 g/mol. Its IUPAC name is (2Z)-5-methyl-2-(1-pyrrolidin-1-ylethenyl)-3-(trifluoromethyl)hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z)-5-methyl-2-(1-pyrrolidin-1-ylethenyl)-3-(trifluoromethyl)hexa-2,4-dienenitrile
PubChem CID156543790
Molecular FormulaC14H17F3N2
Molecular Weight270.30 g/mol
Exact Mass270.13
IUPAC Name(2Z)-5-methyl-2-(1-pyrrolidin-1-ylethenyl)-3-(trifluoromethyl)hexa-2,4-dienenitrile
SMILESC=C(/C(C#N)=C(\C=C(C)C)C(F)(F)F)N1CCCC1
InChIInChI=1S/C14H17F3N2/c1-10(2)8-13(14(15,16)17)12(9-18)11(3)19-6-4-5-7-19/h8H,3-7H2,1-2H3/b13-12+
InChIKeyAGSWSBRSXPESRV-OUKQBFOZSA-N
XLogP3.94
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z)-5-methyl-2-(1-pyrrolidin-1-ylethenyl)-3-(trifluoromethyl)hexa-2,4-dienenitrile 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 (2Z)-5-methyl-2-(1-pyrrolidin-1-ylethenyl)-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The IUPAC name of (2Z)-5-methyl-2-(1-pyrrolidin-1-ylethenyl)-3-(trifluoromethyl)hexa-2,4-dienenitrile (CID 156543790) is (2Z)-5-methyl-2-(1-pyrrolidin-1-ylethenyl)-3-(trifluoromethyl)hexa-2,4-dienenitrile.
What is the SMILES notation for (2Z)-5-methyl-2-(1-pyrrolidin-1-ylethenyl)-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The canonical SMILES for (2Z)-5-methyl-2-(1-pyrrolidin-1-ylethenyl)-3-(trifluoromethyl)hexa-2,4-dienenitrile is C=C(/C(C#N)=C(\C=C(C)C)C(F)(F)F)N1CCCC1.
What is the InChIKey of (2Z)-5-methyl-2-(1-pyrrolidin-1-ylethenyl)-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The InChIKey is AGSWSBRSXPESRV-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H17F3N2/c1-10(2)8-13(14(15,16)17)12(9-18)11(3)19-6-4-5-7-19/h8H,3-7H2,1-2H3/b13-12+.
What are the key properties of (2Z)-5-methyl-2-(1-pyrrolidin-1-ylethenyl)-3-(trifluoromethyl)hexa-2,4-dienenitrile?
(2Z)-5-methyl-2-(1-pyrrolidin-1-ylethenyl)-3-(trifluoromethyl)hexa-2,4-dienenitrile has a molecular weight of 270.30 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-methyl-2-(1-pyrrolidin-1-ylethenyl)-3-(trifluoromethyl)hexa-2,4-dienenitrile is sourced from PubChem (CID 156543790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).