2-fluoro-2,4,4-trimethyl-3-oxopentanenitrile

C8H12FNO — CID 118531116

IUPAC2-fluoro-2,4,4-trimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C)(F)C#N
InChIInChI=1S/C8H12FNO/c1-7(2,3)6(11)8(4,9)5-10/h1-4H3
InChIKeyPNEWWJSKNPIORX-UHFFFAOYSA-N
MW157.19 g/mol
LogP1.85
Rot. Bonds1

About 2-fluoro-2,4,4-trimethyl-3-oxopentanenitrile

2-fluoro-2,4,4-trimethyl-3-oxopentanenitrile (PubChem CID 118531116) has the molecular formula C8H12FNO and a molecular weight of 157.19 g/mol. Its IUPAC name is 2-fluoro-2,4,4-trimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-fluoro-2,4,4-trimethyl-3-oxopentanenitrile
PubChem CID118531116
Molecular FormulaC8H12FNO
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name2-fluoro-2,4,4-trimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C)(F)C#N
InChIInChI=1S/C8H12FNO/c1-7(2,3)6(11)8(4,9)5-10/h1-4H3
InChIKeyPNEWWJSKNPIORX-UHFFFAOYSA-N
XLogP1.85
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2,4,4-trimethyl-3-oxopentanenitrile?
The IUPAC name of 2-fluoro-2,4,4-trimethyl-3-oxopentanenitrile (CID 118531116) is 2-fluoro-2,4,4-trimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2-fluoro-2,4,4-trimethyl-3-oxopentanenitrile?
The canonical SMILES for 2-fluoro-2,4,4-trimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)C(C)(F)C#N.
What is the InChIKey of 2-fluoro-2,4,4-trimethyl-3-oxopentanenitrile?
The InChIKey is PNEWWJSKNPIORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO/c1-7(2,3)6(11)8(4,9)5-10/h1-4H3.
What are the key properties of 2-fluoro-2,4,4-trimethyl-3-oxopentanenitrile?
2-fluoro-2,4,4-trimethyl-3-oxopentanenitrile has a molecular weight of 157.19 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2,4,4-trimethyl-3-oxopentanenitrile is sourced from PubChem (CID 118531116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).