1-fluoro-4-[1,2,4-tris(4-fluorophenyl)but-1-en-3-ynyl]benzene

C28H16F4 — CID 45277382

IUPAC1-fluoro-4-[1,2,4-tris(4-fluorophenyl)but-1-en-3-ynyl]benzene
SMILESFc1ccc(C#CC(=C(c2ccc(F)cc2)c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H16F4/c29-23-10-1-19(2-11-23)3-18-27(20-4-12-24(30)13-5-20)28(21-6-14-25(31)15-7-21)22-8-16-26(32)17-9-22/h1-2,4-17H
InChIKeyMHTZBCBVNVHGLK-UHFFFAOYSA-N
MW428.43 g/mol
LogP7.25
Rot. Bonds3

About 1-fluoro-4-[1,2,4-tris(4-fluorophenyl)but-1-en-3-ynyl]benzene

1-fluoro-4-[1,2,4-tris(4-fluorophenyl)but-1-en-3-ynyl]benzene (PubChem CID 45277382) has the molecular formula C28H16F4 and a molecular weight of 428.43 g/mol. Its IUPAC name is 1-fluoro-4-[1,2,4-tris(4-fluorophenyl)but-1-en-3-ynyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[1,2,4-tris(4-fluorophenyl)but-1-en-3-ynyl]benzene
PubChem CID45277382
Molecular FormulaC28H16F4
Molecular Weight428.43 g/mol
Exact Mass428.12
IUPAC Name1-fluoro-4-[1,2,4-tris(4-fluorophenyl)but-1-en-3-ynyl]benzene
SMILESFc1ccc(C#CC(=C(c2ccc(F)cc2)c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H16F4/c29-23-10-1-19(2-11-23)3-18-27(20-4-12-24(30)13-5-20)28(21-6-14-25(31)15-7-21)22-8-16-26(32)17-9-22/h1-2,4-17H
InChIKeyMHTZBCBVNVHGLK-UHFFFAOYSA-N
XLogP7.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[1,2,4-tris(4-fluorophenyl)but-1-en-3-ynyl]benzene?
The IUPAC name of 1-fluoro-4-[1,2,4-tris(4-fluorophenyl)but-1-en-3-ynyl]benzene (CID 45277382) is 1-fluoro-4-[1,2,4-tris(4-fluorophenyl)but-1-en-3-ynyl]benzene.
What is the SMILES notation for 1-fluoro-4-[1,2,4-tris(4-fluorophenyl)but-1-en-3-ynyl]benzene?
The canonical SMILES for 1-fluoro-4-[1,2,4-tris(4-fluorophenyl)but-1-en-3-ynyl]benzene is Fc1ccc(C#CC(=C(c2ccc(F)cc2)c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-fluoro-4-[1,2,4-tris(4-fluorophenyl)but-1-en-3-ynyl]benzene?
The InChIKey is MHTZBCBVNVHGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F4/c29-23-10-1-19(2-11-23)3-18-27(20-4-12-24(30)13-5-20)28(21-6-14-25(31)15-7-21)22-8-16-26(32)17-9-22/h1-2,4-17H.
What are the key properties of 1-fluoro-4-[1,2,4-tris(4-fluorophenyl)but-1-en-3-ynyl]benzene?
1-fluoro-4-[1,2,4-tris(4-fluorophenyl)but-1-en-3-ynyl]benzene has a molecular weight of 428.43 g/mol, XLogP of 7.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[1,2,4-tris(4-fluorophenyl)but-1-en-3-ynyl]benzene is sourced from PubChem (CID 45277382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).