4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene

C15H8F4O — CID 172879669

IUPAC4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene
SMILESC#Cc1ccc(OC(F)(F)F)c(-c2ccccc2F)c1
InChIInChI=1S/C15H8F4O/c1-2-10-7-8-14(20-15(17,18)19)12(9-10)11-5-3-4-6-13(11)16/h1,3-9H
InChIKeyVVYNXFNYUROCFS-UHFFFAOYSA-N
MW280.22 g/mol
LogP4.37
Rot. Bonds2

About 4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene

4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene (PubChem CID 172879669) has the molecular formula C15H8F4O and a molecular weight of 280.22 g/mol. Its IUPAC name is 4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene
PubChem CID172879669
Molecular FormulaC15H8F4O
Molecular Weight280.22 g/mol
Exact Mass280.05
IUPAC Name4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene
SMILESC#Cc1ccc(OC(F)(F)F)c(-c2ccccc2F)c1
InChIInChI=1S/C15H8F4O/c1-2-10-7-8-14(20-15(17,18)19)12(9-10)11-5-3-4-6-13(11)16/h1,3-9H
InChIKeyVVYNXFNYUROCFS-UHFFFAOYSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 54.37
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

4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene
CID 176508519
4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene
CID 175665602
1,3-difluoro-2-[2-(trifluoromethoxy)phenyl]benzene
CID 22617307
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
4-ethynyl-1-fluoro-2-(2-methylphenyl)benzene
CID 167311969
2-fluoro-1-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]benzene
CID 118811736
2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene
CID 170994931
4-hydroxy-3-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134626617
4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene
CID 172879728
1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole
CID 172906887
4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline
CID 112694311
1-fluoro-2-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)benzene
CID 134631115

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene?
The IUPAC name of 4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene (CID 172879669) is 4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene?
The canonical SMILES for 4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene is C#Cc1ccc(OC(F)(F)F)c(-c2ccccc2F)c1.
What is the InChIKey of 4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene?
The InChIKey is VVYNXFNYUROCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4O/c1-2-10-7-8-14(20-15(17,18)19)12(9-10)11-5-3-4-6-13(11)16/h1,3-9H.
What are the key properties of 4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene?
4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene has a molecular weight of 280.22 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 172879669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).