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

C7H8F3NO — CID 151441870

IUPAC2,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C(=O)C(F)C#N)C(F)F
InChIInChI=1S/C7H8F3NO/c1-7(2,6(9)10)5(12)4(8)3-11/h4,6H,1-2H3
InChIKeyPERNQUNTEPBHRB-UHFFFAOYSA-N
MW179.14 g/mol
LogP1.71
Rot. Bonds3

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

2,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 151441870) has the molecular formula C7H8F3NO and a molecular weight of 179.14 g/mol. Its IUPAC name is 2,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile
PubChem CID151441870
Molecular FormulaC7H8F3NO
Molecular Weight179.14 g/mol
Exact Mass179.06
IUPAC Name2,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C(=O)C(F)C#N)C(F)F
InChIInChI=1S/C7H8F3NO/c1-7(2,6(9)10)5(12)4(8)3-11/h4,6H,1-2H3
InChIKeyPERNQUNTEPBHRB-UHFFFAOYSA-N
XLogP1.71
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile (CID 151441870) is 2,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C(=O)C(F)C#N)C(F)F.
What is the InChIKey of 2,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is PERNQUNTEPBHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO/c1-7(2,6(9)10)5(12)4(8)3-11/h4,6H,1-2H3.
What are the key properties of 2,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile?
2,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 179.14 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 151441870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).