N-[1-(4-methylphenyl)ethenyl]-2-(trifluoromethyl)hexa-1,4-dien-3-imine

C16H16F3N — CID 123560653

IUPACN-[1-(4-methylphenyl)ethenyl]-2-(trifluoromethyl)hexa-1,4-dien-3-imine
SMILESC=C(/N=C(\C=CC)C(=C)C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C16H16F3N/c1-5-6-15(12(3)16(17,18)19)20-13(4)14-9-7-11(2)8-10-14/h5-10H,3-4H2,1-2H3/b6-5?,20-15+
InChIKeyXPAOZUFCNDTSIP-AETJQQBJSA-N
MW279.31 g/mol
LogP5.10
Rot. Bonds4

About N-[1-(4-methylphenyl)ethenyl]-2-(trifluoromethyl)hexa-1,4-dien-3-imine

N-[1-(4-methylphenyl)ethenyl]-2-(trifluoromethyl)hexa-1,4-dien-3-imine (PubChem CID 123560653) has the molecular formula C16H16F3N and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)ethenyl]-2-(trifluoromethyl)hexa-1,4-dien-3-imine.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)ethenyl]-2-(trifluoromethyl)hexa-1,4-dien-3-imine
PubChem CID123560653
Molecular FormulaC16H16F3N
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC NameN-[1-(4-methylphenyl)ethenyl]-2-(trifluoromethyl)hexa-1,4-dien-3-imine
SMILESC=C(/N=C(\C=CC)C(=C)C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C16H16F3N/c1-5-6-15(12(3)16(17,18)19)20-13(4)14-9-7-11(2)8-10-14/h5-10H,3-4H2,1-2H3/b6-5?,20-15+
InChIKeyXPAOZUFCNDTSIP-AETJQQBJSA-N
XLogP5.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.31
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[1-(4-methylphenyl)ethenyl]-2-(trifluoromethyl)hexa-1,4-dien-3-imine 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 N-[1-(4-methylphenyl)ethenyl]-2-(trifluoromethyl)hexa-1,4-dien-3-imine?
The IUPAC name of N-[1-(4-methylphenyl)ethenyl]-2-(trifluoromethyl)hexa-1,4-dien-3-imine (CID 123560653) is N-[1-(4-methylphenyl)ethenyl]-2-(trifluoromethyl)hexa-1,4-dien-3-imine.
What is the SMILES notation for N-[1-(4-methylphenyl)ethenyl]-2-(trifluoromethyl)hexa-1,4-dien-3-imine?
The canonical SMILES for N-[1-(4-methylphenyl)ethenyl]-2-(trifluoromethyl)hexa-1,4-dien-3-imine is C=C(/N=C(\C=CC)C(=C)C(F)(F)F)c1ccc(C)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)ethenyl]-2-(trifluoromethyl)hexa-1,4-dien-3-imine?
The InChIKey is XPAOZUFCNDTSIP-AETJQQBJSA-N. The full InChI is InChI=1S/C16H16F3N/c1-5-6-15(12(3)16(17,18)19)20-13(4)14-9-7-11(2)8-10-14/h5-10H,3-4H2,1-2H3/b6-5?,20-15+.
What are the key properties of N-[1-(4-methylphenyl)ethenyl]-2-(trifluoromethyl)hexa-1,4-dien-3-imine?
N-[1-(4-methylphenyl)ethenyl]-2-(trifluoromethyl)hexa-1,4-dien-3-imine has a molecular weight of 279.31 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)ethenyl]-2-(trifluoromethyl)hexa-1,4-dien-3-imine is sourced from PubChem (CID 123560653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).