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

C15H9F3O — CID 155887443

IUPAC1-ethynyl-4-[2-(trifluoromethyl)phenoxy]benzene
SMILESC#Cc1ccc(Oc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C15H9F3O/c1-2-11-7-9-12(10-8-11)19-14-6-4-3-5-13(14)15(16,17)18/h1,3-10H
InChIKeyWTGXTEAOHZBCBO-UHFFFAOYSA-N
MW262.23 g/mol
LogP4.48
Rot. Bonds2

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

1-ethynyl-4-[2-(trifluoromethyl)phenoxy]benzene (PubChem CID 155887443) has the molecular formula C15H9F3O and a molecular weight of 262.23 g/mol. Its IUPAC name is 1-ethynyl-4-[2-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name1-ethynyl-4-[2-(trifluoromethyl)phenoxy]benzene
PubChem CID155887443
Molecular FormulaC15H9F3O
Molecular Weight262.23 g/mol
Exact Mass262.06
IUPAC Name1-ethynyl-4-[2-(trifluoromethyl)phenoxy]benzene
SMILESC#Cc1ccc(Oc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C15H9F3O/c1-2-11-7-9-12(10-8-11)19-14-6-4-3-5-13(14)15(16,17)18/h1,3-10H
InChIKeyWTGXTEAOHZBCBO-UHFFFAOYSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tris[4-[2-(trifluoromethyl)phenoxy]phenyl]phosphane
CID 87300130
1-ethynyl-2-[4-(trifluoromethyl)phenoxy]benzene
CID 155883074
1,3-dichloro-5-[2-(trifluoromethyl)phenoxy]benzene
CID 154508539
4-[[4-[2-(trifluoromethyl)phenoxy]phenoxy]methyl]piperidine
CID 68829498
4-(4-cyanophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467720
2-[4-[2-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 23325091
N-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzamide
CID 70361958
2-fluoro-4-[2-(trifluoromethyl)phenoxy]benzaldehyde
CID 22283553
2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene
CID 97178511
2-fluoro-4-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 107677517
4-[2-(4-aminophenoxy)-3-(trifluoromethyl)phenoxy]aniline
CID 141214402
2-amino-5-[2-(trifluoromethyl)phenoxy]benzamide
CID 61312851

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-[2-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 1-ethynyl-4-[2-(trifluoromethyl)phenoxy]benzene (CID 155887443) is 1-ethynyl-4-[2-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 1-ethynyl-4-[2-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 1-ethynyl-4-[2-(trifluoromethyl)phenoxy]benzene is C#Cc1ccc(Oc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-ethynyl-4-[2-(trifluoromethyl)phenoxy]benzene?
The InChIKey is WTGXTEAOHZBCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3O/c1-2-11-7-9-12(10-8-11)19-14-6-4-3-5-13(14)15(16,17)18/h1,3-10H.
What are the key properties of 1-ethynyl-4-[2-(trifluoromethyl)phenoxy]benzene?
1-ethynyl-4-[2-(trifluoromethyl)phenoxy]benzene has a molecular weight of 262.23 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-[2-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 155887443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).