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

C7H9F2NO — CID 140634150

IUPAC2,5-difluoro-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(CF)C(=O)C(F)C#N
InChIInChI=1S/C7H9F2NO/c1-7(2,4-8)6(11)5(9)3-10/h5H,4H2,1-2H3
InChIKeyOGTYOTXNGQTMQE-UHFFFAOYSA-N
MW161.15 g/mol
LogP1.41
Rot. Bonds3

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

2,5-difluoro-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 140634150) has the molecular formula C7H9F2NO and a molecular weight of 161.15 g/mol. Its IUPAC name is 2,5-difluoro-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2,5-difluoro-4,4-dimethyl-3-oxopentanenitrile
PubChem CID140634150
Molecular FormulaC7H9F2NO
Molecular Weight161.15 g/mol
Exact Mass161.07
IUPAC Name2,5-difluoro-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(CF)C(=O)C(F)C#N
InChIInChI=1S/C7H9F2NO/c1-7(2,4-8)6(11)5(9)3-10/h5H,4H2,1-2H3
InChIKeyOGTYOTXNGQTMQE-UHFFFAOYSA-N
XLogP1.41
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.15
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Pentanenitrile, 4,4-dimethyl-3-oxo-
CID 108871
2,2-Dimethyl-4-oxopentanenitrile
CID 12647059
2,4,4-Trimethyl-3-oxopentanenitrile
CID 122400
4,4-Dimethyl-2-oxopentanenitrile
CID 54131590
3-Fluoro-2,2-dimethylpropanoyl cyanide
CID 13080272
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
4-Fluoro-4-methyl-3-oxopentanenitrile
CID 86653507
5-Fluoro-4-(fluoromethyl)-4-methyl-3-oxopentanenitrile
CID 86653518
5,5,5-Trifluoro-4-methyl-3-oxo-4-(trifluoromethyl)pentanenitrile
CID 87519906
2-Fluoro-2,4,4-trimethyl-3-oxopentanenitrile
CID 118531116

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2,5-difluoro-4,4-dimethyl-3-oxopentanenitrile (CID 140634150) is 2,5-difluoro-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2,5-difluoro-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2,5-difluoro-4,4-dimethyl-3-oxopentanenitrile is CC(C)(CF)C(=O)C(F)C#N.
What is the InChIKey of 2,5-difluoro-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is OGTYOTXNGQTMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO/c1-7(2,4-8)6(11)5(9)3-10/h5H,4H2,1-2H3.
What are the key properties of 2,5-difluoro-4,4-dimethyl-3-oxopentanenitrile?
2,5-difluoro-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 161.15 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 140634150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).