1-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]prop-2-ynyl]benzene

C20H12F6O — CID 91449358

IUPAC1-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]prop-2-ynyl]benzene
SMILESC#CC(OC(C#C)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H12F6O/c1-3-17(13-5-9-15(10-6-13)19(21,22)23)27-18(4-2)14-7-11-16(12-8-14)20(24,25)26/h1-2,5-12,17-18H
InChIKeyADIXVEQASATXDB-UHFFFAOYSA-N
MW382.30 g/mol
LogP5.79
Rot. Bonds4

About 1-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]prop-2-ynyl]benzene

1-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]prop-2-ynyl]benzene (PubChem CID 91449358) has the molecular formula C20H12F6O and a molecular weight of 382.30 g/mol. Its IUPAC name is 1-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]prop-2-ynyl]benzene.

Molecular Properties

Compound Name1-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]prop-2-ynyl]benzene
PubChem CID91449358
Molecular FormulaC20H12F6O
Molecular Weight382.30 g/mol
Exact Mass382.08
IUPAC Name1-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]prop-2-ynyl]benzene
SMILESC#CC(OC(C#C)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H12F6O/c1-3-17(13-5-9-15(10-6-13)19(21,22)23)27-18(4-2)14-7-11-16(12-8-14)20(24,25)26/h1-2,5-12,17-18H
InChIKeyADIXVEQASATXDB-UHFFFAOYSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.30
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]prop-2-ynyl]benzene?
The IUPAC name of 1-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]prop-2-ynyl]benzene (CID 91449358) is 1-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]prop-2-ynyl]benzene.
What is the SMILES notation for 1-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]prop-2-ynyl]benzene?
The canonical SMILES for 1-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]prop-2-ynyl]benzene is C#CC(OC(C#C)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]prop-2-ynyl]benzene?
The InChIKey is ADIXVEQASATXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6O/c1-3-17(13-5-9-15(10-6-13)19(21,22)23)27-18(4-2)14-7-11-16(12-8-14)20(24,25)26/h1-2,5-12,17-18H.
What are the key properties of 1-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]prop-2-ynyl]benzene?
1-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]prop-2-ynyl]benzene has a molecular weight of 382.30 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]prop-2-ynyl]benzene is sourced from PubChem (CID 91449358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).