2,2-difluoro-4,4-dimethyl-3-oxopentanenitrile

C7H9F2NO — CID 18368934

IUPAC2,2-difluoro-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(F)(F)C#N
InChIInChI=1S/C7H9F2NO/c1-6(2,3)5(11)7(8,9)4-10/h1-3H3
InChIKeyBDQNZEYYCYLVAC-UHFFFAOYSA-N
MW161.15 g/mol
LogP1.76
Rot. Bonds1

About 2,2-difluoro-4,4-dimethyl-3-oxopentanenitrile

2,2-difluoro-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 18368934) has the molecular formula C7H9F2NO and a molecular weight of 161.15 g/mol. Its IUPAC name is 2,2-difluoro-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2,2-difluoro-4,4-dimethyl-3-oxopentanenitrile
PubChem CID18368934
Molecular FormulaC7H9F2NO
Molecular Weight161.15 g/mol
Exact Mass161.07
IUPAC Name2,2-difluoro-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(F)(F)C#N
InChIInChI=1S/C7H9F2NO/c1-6(2,3)5(11)7(8,9)4-10/h1-3H3
InChIKeyBDQNZEYYCYLVAC-UHFFFAOYSA-N
XLogP1.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.15
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2,2-difluoro-4,4-dimethyl-3-oxopentanenitrile (CID 18368934) is 2,2-difluoro-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2,2-difluoro-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2,2-difluoro-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)C(F)(F)C#N.
What is the InChIKey of 2,2-difluoro-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is BDQNZEYYCYLVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO/c1-6(2,3)5(11)7(8,9)4-10/h1-3H3.
What are the key properties of 2,2-difluoro-4,4-dimethyl-3-oxopentanenitrile?
2,2-difluoro-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 161.15 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 18368934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).