2,5,5,5-tetrafluoro-4,4-dimethyl-3-oxopentanenitrile

C7H7F4NO — CID 150268870

IUPAC2,5,5,5-tetrafluoro-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C(=O)C(F)C#N)C(F)(F)F
InChIInChI=1S/C7H7F4NO/c1-6(2,7(9,10)11)5(13)4(8)3-12/h4H,1-2H3
InChIKeyGDDHLJZARIGIPH-UHFFFAOYSA-N
MW197.13 g/mol
LogP2.01
Rot. Bonds2

About 2,5,5,5-tetrafluoro-4,4-dimethyl-3-oxopentanenitrile

2,5,5,5-tetrafluoro-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 150268870) has the molecular formula C7H7F4NO and a molecular weight of 197.13 g/mol. Its IUPAC name is 2,5,5,5-tetrafluoro-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2,5,5,5-tetrafluoro-4,4-dimethyl-3-oxopentanenitrile
PubChem CID150268870
Molecular FormulaC7H7F4NO
Molecular Weight197.13 g/mol
Exact Mass197.05
IUPAC Name2,5,5,5-tetrafluoro-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C(=O)C(F)C#N)C(F)(F)F
InChIInChI=1S/C7H7F4NO/c1-6(2,7(9,10)11)5(13)4(8)3-12/h4H,1-2H3
InChIKeyGDDHLJZARIGIPH-UHFFFAOYSA-N
XLogP2.01
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.13
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,5,5-tetrafluoro-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2,5,5,5-tetrafluoro-4,4-dimethyl-3-oxopentanenitrile (CID 150268870) is 2,5,5,5-tetrafluoro-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2,5,5,5-tetrafluoro-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2,5,5,5-tetrafluoro-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C(=O)C(F)C#N)C(F)(F)F.
What is the InChIKey of 2,5,5,5-tetrafluoro-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is GDDHLJZARIGIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F4NO/c1-6(2,7(9,10)11)5(13)4(8)3-12/h4H,1-2H3.
What are the key properties of 2,5,5,5-tetrafluoro-4,4-dimethyl-3-oxopentanenitrile?
2,5,5,5-tetrafluoro-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 197.13 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5,5-tetrafluoro-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 150268870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).