5-fluoro-4-(fluoromethyl)-4-methyl-3-oxopentanenitrile

C7H9F2NO — CID 86653518

IUPAC5-fluoro-4-(fluoromethyl)-4-methyl-3-oxopentanenitrile
SMILESCC(CF)(CF)C(=O)CC#N
InChIInChI=1S/C7H9F2NO/c1-7(4-8,5-9)6(11)2-3-10/h2,4-5H2,1H3
InChIKeyOOIQDDKUNHAHGA-UHFFFAOYSA-N
MW161.15 g/mol
LogP1.41
Rot. Bonds4

About 5-fluoro-4-(fluoromethyl)-4-methyl-3-oxopentanenitrile

5-fluoro-4-(fluoromethyl)-4-methyl-3-oxopentanenitrile (PubChem CID 86653518) has the molecular formula C7H9F2NO and a molecular weight of 161.15 g/mol. Its IUPAC name is 5-fluoro-4-(fluoromethyl)-4-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name5-fluoro-4-(fluoromethyl)-4-methyl-3-oxopentanenitrile
PubChem CID86653518
Molecular FormulaC7H9F2NO
Molecular Weight161.15 g/mol
Exact Mass161.07
IUPAC Name5-fluoro-4-(fluoromethyl)-4-methyl-3-oxopentanenitrile
SMILESCC(CF)(CF)C(=O)CC#N
InChIInChI=1S/C7H9F2NO/c1-7(4-8,5-9)6(11)2-3-10/h2,4-5H2,1H3
InChIKeyOOIQDDKUNHAHGA-UHFFFAOYSA-N
XLogP1.41
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(fluoromethyl)-4-methyl-3-oxopentanenitrile?
The IUPAC name of 5-fluoro-4-(fluoromethyl)-4-methyl-3-oxopentanenitrile (CID 86653518) is 5-fluoro-4-(fluoromethyl)-4-methyl-3-oxopentanenitrile.
What is the SMILES notation for 5-fluoro-4-(fluoromethyl)-4-methyl-3-oxopentanenitrile?
The canonical SMILES for 5-fluoro-4-(fluoromethyl)-4-methyl-3-oxopentanenitrile is CC(CF)(CF)C(=O)CC#N.
What is the InChIKey of 5-fluoro-4-(fluoromethyl)-4-methyl-3-oxopentanenitrile?
The InChIKey is OOIQDDKUNHAHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO/c1-7(4-8,5-9)6(11)2-3-10/h2,4-5H2,1H3.
What are the key properties of 5-fluoro-4-(fluoromethyl)-4-methyl-3-oxopentanenitrile?
5-fluoro-4-(fluoromethyl)-4-methyl-3-oxopentanenitrile has a molecular weight of 161.15 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(fluoromethyl)-4-methyl-3-oxopentanenitrile is sourced from PubChem (CID 86653518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).