4-ethynyl-2-(3-fluorophenyl)-1-(trifluoromethyl)benzene

C15H8F4 — CID 166642994

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

About 4-ethynyl-2-(3-fluorophenyl)-1-(trifluoromethyl)benzene

4-ethynyl-2-(3-fluorophenyl)-1-(trifluoromethyl)benzene (PubChem CID 166642994) has the molecular formula C15H8F4 and a molecular weight of 264.22 g/mol. Its IUPAC name is 4-ethynyl-2-(3-fluorophenyl)-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-ethynyl-2-(3-fluorophenyl)-1-(trifluoromethyl)benzene
PubChem CID166642994
Molecular FormulaC15H8F4
Molecular Weight264.22 g/mol
Exact Mass264.06
IUPAC Name4-ethynyl-2-(3-fluorophenyl)-1-(trifluoromethyl)benzene
SMILESC#Cc1ccc(C(F)(F)F)c(-c2cccc(F)c2)c1
InChIInChI=1S/C15H8F4/c1-2-10-6-7-14(15(17,18)19)13(8-10)11-4-3-5-12(16)9-11/h1,3-9H
InChIKeySWZFRLVTQCZSBA-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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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-(3-fluorophenyl)-1-(trifluoromethyl)benzene?
The IUPAC name of 4-ethynyl-2-(3-fluorophenyl)-1-(trifluoromethyl)benzene (CID 166642994) is 4-ethynyl-2-(3-fluorophenyl)-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-ethynyl-2-(3-fluorophenyl)-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-ethynyl-2-(3-fluorophenyl)-1-(trifluoromethyl)benzene is C#Cc1ccc(C(F)(F)F)c(-c2cccc(F)c2)c1.
What is the InChIKey of 4-ethynyl-2-(3-fluorophenyl)-1-(trifluoromethyl)benzene?
The InChIKey is SWZFRLVTQCZSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4/c1-2-10-6-7-14(15(17,18)19)13(8-10)11-4-3-5-12(16)9-11/h1,3-9H.
What are the key properties of 4-ethynyl-2-(3-fluorophenyl)-1-(trifluoromethyl)benzene?
4-ethynyl-2-(3-fluorophenyl)-1-(trifluoromethyl)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-2-(3-fluorophenyl)-1-(trifluoromethyl)benzene is sourced from PubChem (CID 166642994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).