6-(3-methylphenyl)-1-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one

C21H19F3O — CID 171060378

IUPAC6-(3-methylphenyl)-1-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one
SMILESCc1cccc(C#CC(CCC(=O)c2ccccc2)CC(F)(F)F)c1
InChIInChI=1S/C21H19F3O/c1-16-6-5-7-17(14-16)10-11-18(15-21(22,23)24)12-13-20(25)19-8-3-2-4-9-19/h2-9,14,18H,12-13,15H2,1H3
InChIKeyKACYFNWYTNJLSR-UHFFFAOYSA-N
MW344.38 g/mol
LogP5.58
Rot. Bonds5

About 6-(3-methylphenyl)-1-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one

6-(3-methylphenyl)-1-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one (PubChem CID 171060378) has the molecular formula C21H19F3O and a molecular weight of 344.38 g/mol. Its IUPAC name is 6-(3-methylphenyl)-1-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one.

Molecular Properties

Compound Name6-(3-methylphenyl)-1-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one
PubChem CID171060378
Molecular FormulaC21H19F3O
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name6-(3-methylphenyl)-1-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one
SMILESCc1cccc(C#CC(CCC(=O)c2ccccc2)CC(F)(F)F)c1
InChIInChI=1S/C21H19F3O/c1-16-6-5-7-17(14-16)10-11-18(15-21(22,23)24)12-13-20(25)19-8-3-2-4-9-19/h2-9,14,18H,12-13,15H2,1H3
InChIKeyKACYFNWYTNJLSR-UHFFFAOYSA-N
XLogP5.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.38
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-naphthalen-2-yl-6-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one
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1-(3-methylphenyl)-3-phenylprop-2-yn-1-one
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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylphenyl)-1-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one?
The IUPAC name of 6-(3-methylphenyl)-1-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one (CID 171060378) is 6-(3-methylphenyl)-1-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one.
What is the SMILES notation for 6-(3-methylphenyl)-1-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one?
The canonical SMILES for 6-(3-methylphenyl)-1-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one is Cc1cccc(C#CC(CCC(=O)c2ccccc2)CC(F)(F)F)c1.
What is the InChIKey of 6-(3-methylphenyl)-1-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one?
The InChIKey is KACYFNWYTNJLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O/c1-16-6-5-7-17(14-16)10-11-18(15-21(22,23)24)12-13-20(25)19-8-3-2-4-9-19/h2-9,14,18H,12-13,15H2,1H3.
What are the key properties of 6-(3-methylphenyl)-1-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one?
6-(3-methylphenyl)-1-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one has a molecular weight of 344.38 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylphenyl)-1-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one is sourced from PubChem (CID 171060378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).