1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene

C17H9F3 — CID 102444082

IUPAC1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cccc(C#CC#Cc2ccccc2)c1
InChIInChI=1S/C17H9F3/c18-17(19,20)16-12-6-11-15(13-16)10-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,11-13H
InChIKeyGRLGYGQJSIQQNA-UHFFFAOYSA-N
MW270.25 g/mol
LogP4.11
Rot. Bonds

About 1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene

1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene (PubChem CID 102444082) has the molecular formula C17H9F3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene
PubChem CID102444082
Molecular FormulaC17H9F3
Molecular Weight270.25 g/mol
Exact Mass270.07
IUPAC Name1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cccc(C#CC#Cc2ccccc2)c1
InChIInChI=1S/C17H9F3/c18-17(19,20)16-12-6-11-15(13-16)10-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,11-13H
InChIKeyGRLGYGQJSIQQNA-UHFFFAOYSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 54.11
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 1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene (CID 102444082) is 1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene is FC(F)(F)c1cccc(C#CC#Cc2ccccc2)c1.
What is the InChIKey of 1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene?
The InChIKey is GRLGYGQJSIQQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3/c18-17(19,20)16-12-6-11-15(13-16)10-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,11-13H.
What are the key properties of 1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene?
1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene has a molecular weight of 270.25 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 102444082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).