2-fluoro-5-oxo-2-(trifluoromethyl)hexanenitrile

C7H7F4NO — CID 102279396

IUPAC2-fluoro-5-oxo-2-(trifluoromethyl)hexanenitrile
SMILESCC(=O)CCC(F)(C#N)C(F)(F)F
InChIInChI=1S/C7H7F4NO/c1-5(13)2-3-6(8,4-12)7(9,10)11/h2-3H2,1H3
InChIKeyLCCASNKIDWZQQL-UHFFFAOYSA-N
MW197.13 g/mol
LogP2.15
Rot. Bonds3

About 2-fluoro-5-oxo-2-(trifluoromethyl)hexanenitrile

2-fluoro-5-oxo-2-(trifluoromethyl)hexanenitrile (PubChem CID 102279396) has the molecular formula C7H7F4NO and a molecular weight of 197.13 g/mol. Its IUPAC name is 2-fluoro-5-oxo-2-(trifluoromethyl)hexanenitrile.

Molecular Properties

Compound Name2-fluoro-5-oxo-2-(trifluoromethyl)hexanenitrile
PubChem CID102279396
Molecular FormulaC7H7F4NO
Molecular Weight197.13 g/mol
Exact Mass197.05
IUPAC Name2-fluoro-5-oxo-2-(trifluoromethyl)hexanenitrile
SMILESCC(=O)CCC(F)(C#N)C(F)(F)F
InChIInChI=1S/C7H7F4NO/c1-5(13)2-3-6(8,4-12)7(9,10)11/h2-3H2,1H3
InChIKeyLCCASNKIDWZQQL-UHFFFAOYSA-N
XLogP2.15
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.13
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-oxo-2-(trifluoromethyl)hexanenitrile?
The IUPAC name of 2-fluoro-5-oxo-2-(trifluoromethyl)hexanenitrile (CID 102279396) is 2-fluoro-5-oxo-2-(trifluoromethyl)hexanenitrile.
What is the SMILES notation for 2-fluoro-5-oxo-2-(trifluoromethyl)hexanenitrile?
The canonical SMILES for 2-fluoro-5-oxo-2-(trifluoromethyl)hexanenitrile is CC(=O)CCC(F)(C#N)C(F)(F)F.
What is the InChIKey of 2-fluoro-5-oxo-2-(trifluoromethyl)hexanenitrile?
The InChIKey is LCCASNKIDWZQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F4NO/c1-5(13)2-3-6(8,4-12)7(9,10)11/h2-3H2,1H3.
What are the key properties of 2-fluoro-5-oxo-2-(trifluoromethyl)hexanenitrile?
2-fluoro-5-oxo-2-(trifluoromethyl)hexanenitrile has a molecular weight of 197.13 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-oxo-2-(trifluoromethyl)hexanenitrile is sourced from PubChem (CID 102279396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).