1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene

C12H9F3 — CID 141357258

IUPAC1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene
SMILESC=C(C#Cc1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C12H9F3/c1-9-3-6-11(7-4-9)8-5-10(2)12(13,14)15/h3-4,6-7H,2H2,1H3
InChIKeyTUJJYDRJXXAHIV-UHFFFAOYSA-N
MW210.20 g/mol
LogP3.47
Rot. Bonds

About 1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene

1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene (PubChem CID 141357258) has the molecular formula C12H9F3 and a molecular weight of 210.20 g/mol. Its IUPAC name is 1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene
PubChem CID141357258
Molecular FormulaC12H9F3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Name1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene
SMILESC=C(C#Cc1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C12H9F3/c1-9-3-6-11(7-4-9)8-5-10(2)12(13,14)15/h3-4,6-7H,2H2,1H3
InChIKeyTUJJYDRJXXAHIV-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one
CID 11481265
1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene
CID 143070366
1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine
CID 24978072
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene
CID 123851067
2-(4-methylphenyl)ethyneselenolate
CID 12921639
ethane;1-methyl-4-prop-1-ynylbenzene
CID 91181270
1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene
CID 71614566
methane;1-methyl-4-prop-1-ynylbenzene
CID 143373241
1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 20700580
[4-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)phenyl]methanol
CID 16641046
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene?
The IUPAC name of 1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene (CID 141357258) is 1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene.
What is the SMILES notation for 1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene?
The canonical SMILES for 1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene is C=C(C#Cc1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of 1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene?
The InChIKey is TUJJYDRJXXAHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3/c1-9-3-6-11(7-4-9)8-5-10(2)12(13,14)15/h3-4,6-7H,2H2,1H3.
What are the key properties of 1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene?
1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene has a molecular weight of 210.20 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene is sourced from PubChem (CID 141357258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).