1-methyl-3-[2-(4-methylphenyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzene

C21H19F3 — CID 173189729

IUPAC1-methyl-3-[2-(4-methylphenyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzene
SMILESCc1ccc(C2=C(c3cccc(C)c3)CCC=C2C(F)(F)F)cc1
InChIInChI=1S/C21H19F3/c1-14-9-11-16(12-10-14)20-18(17-6-3-5-15(2)13-17)7-4-8-19(20)21(22,23)24/h3,5-6,8-13H,4,7H2,1-2H3
InChIKeyCFQWJHCTZQIRQQ-UHFFFAOYSA-N
MW328.38 g/mol
LogP6.50
Rot. Bonds2

About 1-methyl-3-[2-(4-methylphenyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzene

1-methyl-3-[2-(4-methylphenyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzene (PubChem CID 173189729) has the molecular formula C21H19F3 and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-methyl-3-[2-(4-methylphenyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzene.

Molecular Properties

Compound Name1-methyl-3-[2-(4-methylphenyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzene
PubChem CID173189729
Molecular FormulaC21H19F3
Molecular Weight328.38 g/mol
Exact Mass328.14
IUPAC Name1-methyl-3-[2-(4-methylphenyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzene
SMILESCc1ccc(C2=C(c3cccc(C)c3)CCC=C2C(F)(F)F)cc1
InChIInChI=1S/C21H19F3/c1-14-9-11-16(12-10-14)20-18(17-6-3-5-15(2)13-17)7-4-8-19(20)21(22,23)24/h3,5-6,8-13H,4,7H2,1-2H3
InChIKeyCFQWJHCTZQIRQQ-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.38
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[2-(4-methylphenyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzene 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 1-methyl-3-[2-(4-methylphenyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzene?
The IUPAC name of 1-methyl-3-[2-(4-methylphenyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzene (CID 173189729) is 1-methyl-3-[2-(4-methylphenyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzene.
What is the SMILES notation for 1-methyl-3-[2-(4-methylphenyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzene?
The canonical SMILES for 1-methyl-3-[2-(4-methylphenyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzene is Cc1ccc(C2=C(c3cccc(C)c3)CCC=C2C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-3-[2-(4-methylphenyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzene?
The InChIKey is CFQWJHCTZQIRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3/c1-14-9-11-16(12-10-14)20-18(17-6-3-5-15(2)13-17)7-4-8-19(20)21(22,23)24/h3,5-6,8-13H,4,7H2,1-2H3.
What are the key properties of 1-methyl-3-[2-(4-methylphenyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzene?
1-methyl-3-[2-(4-methylphenyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzene has a molecular weight of 328.38 g/mol, XLogP of 6.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(4-methylphenyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzene is sourced from PubChem (CID 173189729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).