2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile

C20H18F3NO — CID 70936336

IUPAC2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile
SMILESCC(C)(C)c1ccc(C(C#N)C(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H18F3NO/c1-19(2,3)14-10-8-13(9-11-14)16(12-24)18(25)15-6-4-5-7-17(15)20(21,22)23/h4-11,16H,1-3H3
InChIKeyFZHNJBVBSYNCGX-UHFFFAOYSA-N
MW345.36 g/mol
LogP5.49
Rot. Bonds3

About 2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile

2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 70936336) has the molecular formula C20H18F3NO and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile
PubChem CID70936336
Molecular FormulaC20H18F3NO
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile
SMILESCC(C)(C)c1ccc(C(C#N)C(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H18F3NO/c1-19(2,3)14-10-8-13(9-11-14)16(12-24)18(25)15-6-4-5-7-17(15)20(21,22)23/h4-11,16H,1-3H3
InChIKeyFZHNJBVBSYNCGX-UHFFFAOYSA-N
XLogP5.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.36
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile (CID 70936336) is 2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile is CC(C)(C)c1ccc(C(C#N)C(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is FZHNJBVBSYNCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO/c1-19(2,3)14-10-8-13(9-11-14)16(12-24)18(25)15-6-4-5-7-17(15)20(21,22)23/h4-11,16H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile?
2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 345.36 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 70936336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).