1,4-bis[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)benzene

C25H17F3 — CID 21359781

IUPAC1,4-bis[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)benzene
SMILESCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H17F3/c1-18-3-7-20(8-4-18)11-12-22-14-16-23(24(17-22)25(26,27)28)15-13-21-9-5-19(2)6-10-21/h3-10,14,16-17H,1-2H3
InChIKeyGBKDBBMDDAUYSI-UHFFFAOYSA-N
MW374.41 g/mol
LogP6.12
Rot. Bonds

About 1,4-bis[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)benzene

1,4-bis[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)benzene (PubChem CID 21359781) has the molecular formula C25H17F3 and a molecular weight of 374.41 g/mol. Its IUPAC name is 1,4-bis[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,4-bis[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)benzene
PubChem CID21359781
Molecular FormulaC25H17F3
Molecular Weight374.41 g/mol
Exact Mass374.13
IUPAC Name1,4-bis[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)benzene
SMILESCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H17F3/c1-18-3-7-20(8-4-18)11-12-22-14-16-23(24(17-22)25(26,27)28)15-13-21-9-5-19(2)6-10-21/h3-10,14,16-17H,1-2H3
InChIKeyGBKDBBMDDAUYSI-UHFFFAOYSA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1,4-bis[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)benzene (CID 21359781) is 1,4-bis[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1,4-bis[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1,4-bis[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)benzene is Cc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1,4-bis[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)benzene?
The InChIKey is GBKDBBMDDAUYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3/c1-18-3-7-20(8-4-18)11-12-22-14-16-23(24(17-22)25(26,27)28)15-13-21-9-5-19(2)6-10-21/h3-10,14,16-17H,1-2H3.
What are the key properties of 1,4-bis[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)benzene?
1,4-bis[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)benzene has a molecular weight of 374.41 g/mol, XLogP of 6.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 21359781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).