5,5,5-trifluoro-4-methyl-3-oxo-4-(trifluoromethyl)pentanenitrile

C7H5F6NO — CID 87519906

IUPAC5,5,5-trifluoro-4-methyl-3-oxo-4-(trifluoromethyl)pentanenitrile
SMILESCC(C(=O)CC#N)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F6NO/c1-5(6(8,9)10,7(11,12)13)4(15)2-3-14/h2H2,1H3
InChIKeyOWKOXJHTVNJOFP-UHFFFAOYSA-N
MW233.11 g/mol
LogP2.60
Rot. Bonds2

About 5,5,5-trifluoro-4-methyl-3-oxo-4-(trifluoromethyl)pentanenitrile

5,5,5-trifluoro-4-methyl-3-oxo-4-(trifluoromethyl)pentanenitrile (PubChem CID 87519906) has the molecular formula C7H5F6NO and a molecular weight of 233.11 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-methyl-3-oxo-4-(trifluoromethyl)pentanenitrile.

Molecular Properties

Compound Name5,5,5-trifluoro-4-methyl-3-oxo-4-(trifluoromethyl)pentanenitrile
PubChem CID87519906
Molecular FormulaC7H5F6NO
Molecular Weight233.11 g/mol
Exact Mass233.03
IUPAC Name5,5,5-trifluoro-4-methyl-3-oxo-4-(trifluoromethyl)pentanenitrile
SMILESCC(C(=O)CC#N)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F6NO/c1-5(6(8,9)10,7(11,12)13)4(15)2-3-14/h2H2,1H3
InChIKeyOWKOXJHTVNJOFP-UHFFFAOYSA-N
XLogP2.60
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.11
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Pentafluoropropionyl)propionitrile
CID 15613822
2-Fluoro-4,4-dimethyl-3-oxopentanenitrile
CID 18368932
2,2-Difluoro-4,4-dimethyl-3-oxopentanenitrile
CID 18368934
5,5,5-Trifluoro-4,4-dimethyl-3-oxopentanenitrile
CID 56954310
5-Fluoro-4-(fluoromethyl)-4-methyl-3-oxopentanenitrile
CID 86653518
2-(Trifluoromethyl)-2-fluoro-5-oxohexanenitrile
CID 102279396
2-Fluoro-2,4,4-trimethyl-3-oxopentanenitrile
CID 118531116
2-Methyl-3-oxo-2-(trifluoromethyl)butanenitrile
CID 139775481
2,5-Difluoro-4,4-dimethyl-3-oxopentanenitrile
CID 140634150
Ethane;5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile
CID 145030759
2,5,5,5-Tetrafluoro-4,4-dimethyl-3-oxopentanenitrile
CID 150268870
2,5,5-Trifluoro-4,4-dimethyl-3-oxopentanenitrile
CID 151441870

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-methyl-3-oxo-4-(trifluoromethyl)pentanenitrile?
The IUPAC name of 5,5,5-trifluoro-4-methyl-3-oxo-4-(trifluoromethyl)pentanenitrile (CID 87519906) is 5,5,5-trifluoro-4-methyl-3-oxo-4-(trifluoromethyl)pentanenitrile.
What is the SMILES notation for 5,5,5-trifluoro-4-methyl-3-oxo-4-(trifluoromethyl)pentanenitrile?
The canonical SMILES for 5,5,5-trifluoro-4-methyl-3-oxo-4-(trifluoromethyl)pentanenitrile is CC(C(=O)CC#N)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-4-methyl-3-oxo-4-(trifluoromethyl)pentanenitrile?
The InChIKey is OWKOXJHTVNJOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F6NO/c1-5(6(8,9)10,7(11,12)13)4(15)2-3-14/h2H2,1H3.
What are the key properties of 5,5,5-trifluoro-4-methyl-3-oxo-4-(trifluoromethyl)pentanenitrile?
5,5,5-trifluoro-4-methyl-3-oxo-4-(trifluoromethyl)pentanenitrile has a molecular weight of 233.11 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-methyl-3-oxo-4-(trifluoromethyl)pentanenitrile is sourced from PubChem (CID 87519906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).