2-(2,4-difluorophenyl)-3-oxononanenitrile

C15H17F2NO — CID 114752877

IUPAC2-(2,4-difluorophenyl)-3-oxononanenitrile
SMILESCCCCCCC(=O)C(C#N)c1ccc(F)cc1F
InChIInChI=1S/C15H17F2NO/c1-2-3-4-5-6-15(19)13(10-18)12-8-7-11(16)9-14(12)17/h7-9,13H,2-6H2,1H3
InChIKeyOLSFYQIRSROEJI-UHFFFAOYSA-N
MW265.30 g/mol
LogP4.11
Rot. Bonds7

About 2-(2,4-difluorophenyl)-3-oxononanenitrile

2-(2,4-difluorophenyl)-3-oxononanenitrile (PubChem CID 114752877) has the molecular formula C15H17F2NO and a molecular weight of 265.30 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-oxononanenitrile.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-oxononanenitrile
PubChem CID114752877
Molecular FormulaC15H17F2NO
Molecular Weight265.30 g/mol
Exact Mass265.13
IUPAC Name2-(2,4-difluorophenyl)-3-oxononanenitrile
SMILESCCCCCCC(=O)C(C#N)c1ccc(F)cc1F
InChIInChI=1S/C15H17F2NO/c1-2-3-4-5-6-15(19)13(10-18)12-8-7-11(16)9-14(12)17/h7-9,13H,2-6H2,1H3
InChIKeyOLSFYQIRSROEJI-UHFFFAOYSA-N
XLogP4.11
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-oxononanenitrile?
The IUPAC name of 2-(2,4-difluorophenyl)-3-oxononanenitrile (CID 114752877) is 2-(2,4-difluorophenyl)-3-oxononanenitrile.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-oxononanenitrile?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-oxononanenitrile is CCCCCCC(=O)C(C#N)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-oxononanenitrile?
The InChIKey is OLSFYQIRSROEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO/c1-2-3-4-5-6-15(19)13(10-18)12-8-7-11(16)9-14(12)17/h7-9,13H,2-6H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-3-oxononanenitrile?
2-(2,4-difluorophenyl)-3-oxononanenitrile has a molecular weight of 265.30 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3-oxononanenitrile is sourced from PubChem (CID 114752877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).