2-phenyl-4-(trifluoromethyl)-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene

C22H12F6 — CID 24874535

IUPAC2-phenyl-4-(trifluoromethyl)-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene
SMILESFC(F)(F)c1ccc(C#Cc2ccc(C(F)(F)F)cc2-c2ccccc2)cc1
InChIInChI=1S/C22H12F6/c23-21(24,25)18-11-7-15(8-12-18)6-9-17-10-13-19(22(26,27)28)14-20(17)16-4-2-1-3-5-16/h1-5,7-8,10-14H
InChIKeyPNWURLHNQIFPEO-UHFFFAOYSA-N
MW390.33 g/mol
LogP6.79
Rot. Bonds1

About 2-phenyl-4-(trifluoromethyl)-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene

2-phenyl-4-(trifluoromethyl)-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene (PubChem CID 24874535) has the molecular formula C22H12F6 and a molecular weight of 390.33 g/mol. Its IUPAC name is 2-phenyl-4-(trifluoromethyl)-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name2-phenyl-4-(trifluoromethyl)-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene
PubChem CID24874535
Molecular FormulaC22H12F6
Molecular Weight390.33 g/mol
Exact Mass390.08
IUPAC Name2-phenyl-4-(trifluoromethyl)-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene
SMILESFC(F)(F)c1ccc(C#Cc2ccc(C(F)(F)F)cc2-c2ccccc2)cc1
InChIInChI=1S/C22H12F6/c23-21(24,25)18-11-7-15(8-12-18)6-9-17-10-13-19(22(26,27)28)14-20(17)16-4-2-1-3-5-16/h1-5,7-8,10-14H
InChIKeyPNWURLHNQIFPEO-UHFFFAOYSA-N
XLogP6.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.33
LogP ≤ 56.79
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 2-phenyl-4-(trifluoromethyl)-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene?
The IUPAC name of 2-phenyl-4-(trifluoromethyl)-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene (CID 24874535) is 2-phenyl-4-(trifluoromethyl)-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 2-phenyl-4-(trifluoromethyl)-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene?
The canonical SMILES for 2-phenyl-4-(trifluoromethyl)-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene is FC(F)(F)c1ccc(C#Cc2ccc(C(F)(F)F)cc2-c2ccccc2)cc1.
What is the InChIKey of 2-phenyl-4-(trifluoromethyl)-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene?
The InChIKey is PNWURLHNQIFPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6/c23-21(24,25)18-11-7-15(8-12-18)6-9-17-10-13-19(22(26,27)28)14-20(17)16-4-2-1-3-5-16/h1-5,7-8,10-14H.
What are the key properties of 2-phenyl-4-(trifluoromethyl)-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene?
2-phenyl-4-(trifluoromethyl)-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene has a molecular weight of 390.33 g/mol, XLogP of 6.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(trifluoromethyl)-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 24874535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).