1,2,3-trifluoro-4-(2-phenylethynyl)benzene

C14H7F3 — CID 68772874

IUPAC1,2,3-trifluoro-4-(2-phenylethynyl)benzene
SMILESFc1ccc(C#Cc2ccccc2)c(F)c1F
InChIInChI=1S/C14H7F3/c15-12-9-8-11(13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-5,8-9H
InChIKeyIBBIXSHXHAUXIA-UHFFFAOYSA-N
MW232.20 g/mol
LogP3.50
Rot. Bonds

About 1,2,3-trifluoro-4-(2-phenylethynyl)benzene

1,2,3-trifluoro-4-(2-phenylethynyl)benzene (PubChem CID 68772874) has the molecular formula C14H7F3 and a molecular weight of 232.20 g/mol. Its IUPAC name is 1,2,3-trifluoro-4-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-4-(2-phenylethynyl)benzene
PubChem CID68772874
Molecular FormulaC14H7F3
Molecular Weight232.20 g/mol
Exact Mass232.05
IUPAC Name1,2,3-trifluoro-4-(2-phenylethynyl)benzene
SMILESFc1ccc(C#Cc2ccccc2)c(F)c1F
InChIInChI=1S/C14H7F3/c15-12-9-8-11(13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-5,8-9H
InChIKeyIBBIXSHXHAUXIA-UHFFFAOYSA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-4-(2-phenylethynyl)benzene?
The IUPAC name of 1,2,3-trifluoro-4-(2-phenylethynyl)benzene (CID 68772874) is 1,2,3-trifluoro-4-(2-phenylethynyl)benzene.
What is the SMILES notation for 1,2,3-trifluoro-4-(2-phenylethynyl)benzene?
The canonical SMILES for 1,2,3-trifluoro-4-(2-phenylethynyl)benzene is Fc1ccc(C#Cc2ccccc2)c(F)c1F.
What is the InChIKey of 1,2,3-trifluoro-4-(2-phenylethynyl)benzene?
The InChIKey is IBBIXSHXHAUXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3/c15-12-9-8-11(13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-5,8-9H.
What are the key properties of 1,2,3-trifluoro-4-(2-phenylethynyl)benzene?
1,2,3-trifluoro-4-(2-phenylethynyl)benzene has a molecular weight of 232.20 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-4-(2-phenylethynyl)benzene is sourced from PubChem (CID 68772874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).