4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene

C15H8F4 — CID 155288738

IUPAC4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene
SMILESC#Cc1ccc(F)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H8F4/c1-2-10-6-7-14(16)13(8-10)11-4-3-5-12(9-11)15(17,18)19/h1,3-9H
InChIKeyXAHPODJSHDDKPX-UHFFFAOYSA-N
MW264.22 g/mol
LogP4.49
Rot. Bonds1

About 4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene

4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene (PubChem CID 155288738) has the molecular formula C15H8F4 and a molecular weight of 264.22 g/mol. Its IUPAC name is 4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene
PubChem CID155288738
Molecular FormulaC15H8F4
Molecular Weight264.22 g/mol
Exact Mass264.06
IUPAC Name4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene
SMILESC#Cc1ccc(F)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H8F4/c1-2-10-6-7-14(16)13(8-10)11-4-3-5-12(9-11)15(17,18)19/h1,3-9H
InChIKeyXAHPODJSHDDKPX-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene
CID 46311910
4-ethynyl-2-(3-fluorophenyl)-1-(trifluoromethyl)benzene
CID 166642994
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene
CID 134617400
1-fluoro-2-phenyl-4-(trifluoromethyl)benzene
CID 46314964
1-fluoro-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzene
CID 134617566
1,4-dichloro-2-[3-(trifluoromethyl)phenyl]benzene
CID 118992050
2-fluoro-4-iodo-1-[3-(trifluoromethyl)phenyl]benzene
CID 134620317
5-chloro-2-[3-(trifluoromethyl)phenyl]aniline
CID 79018103
bicyclo[2.1.0]pentane;1-ethynyl-3-(trifluoromethyl)benzene
CID 20515239
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
1,3,5-trifluoro-2-[3-(trifluoromethyl)phenyl]benzene
CID 119010297

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene (CID 155288738) is 4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene is C#Cc1ccc(F)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene?
The InChIKey is XAHPODJSHDDKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4/c1-2-10-6-7-14(16)13(8-10)11-4-3-5-12(9-11)15(17,18)19/h1,3-9H.
What are the key properties of 4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene?
4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene has a molecular weight of 264.22 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 155288738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).