2-(2-fluorophenyl)-3-oxooctanenitrile

C14H16FNO — CID 54977906

IUPAC2-(2-fluorophenyl)-3-oxooctanenitrile
SMILESCCCCCC(=O)C(C#N)c1ccccc1F
InChIInChI=1S/C14H16FNO/c1-2-3-4-9-14(17)12(10-16)11-7-5-6-8-13(11)15/h5-8,12H,2-4,9H2,1H3
InChIKeyVDWDBWWNWMWNER-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.58
Rot. Bonds6

About 2-(2-fluorophenyl)-3-oxooctanenitrile

2-(2-fluorophenyl)-3-oxooctanenitrile (PubChem CID 54977906) has the molecular formula C14H16FNO and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-3-oxooctanenitrile.

Molecular Properties

Compound Name2-(2-fluorophenyl)-3-oxooctanenitrile
PubChem CID54977906
Molecular FormulaC14H16FNO
Molecular Weight233.29 g/mol
Exact Mass233.12
IUPAC Name2-(2-fluorophenyl)-3-oxooctanenitrile
SMILESCCCCCC(=O)C(C#N)c1ccccc1F
InChIInChI=1S/C14H16FNO/c1-2-3-4-9-14(17)12(10-16)11-7-5-6-8-13(11)15/h5-8,12H,2-4,9H2,1H3
InChIKeyVDWDBWWNWMWNER-UHFFFAOYSA-N
XLogP3.58
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.58
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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Related Compounds

2-(2-methylphenyl)-3-oxononanenitrile
CID 114752854
2-(2,4-difluorophenyl)-3-oxononanenitrile
CID 114752877
2-(2-chlorophenyl)-3-oxononanenitrile
CID 70593681
2-(2-fluorophenyl)-6-methyl-3-oxoheptanenitrile
CID 54977905
2-(2-methoxyphenyl)-3-oxoundecanenitrile
CID 65426340
4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile
CID 54977853
2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile
CID 114752863
3-oxo-2-pyridin-4-yloctanenitrile
CID 80525354
2-(4-hydroxyphenyl)-3-oxodecanenitrile
CID 139608624
2-(4-methylphenyl)-3-oxododecanenitrile
CID 65428253
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
3-oxo-2-pyridin-3-ylundecanenitrile
CID 80523651

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-3-oxooctanenitrile?
The IUPAC name of 2-(2-fluorophenyl)-3-oxooctanenitrile (CID 54977906) is 2-(2-fluorophenyl)-3-oxooctanenitrile.
What is the SMILES notation for 2-(2-fluorophenyl)-3-oxooctanenitrile?
The canonical SMILES for 2-(2-fluorophenyl)-3-oxooctanenitrile is CCCCCC(=O)C(C#N)c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)-3-oxooctanenitrile?
The InChIKey is VDWDBWWNWMWNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO/c1-2-3-4-9-14(17)12(10-16)11-7-5-6-8-13(11)15/h5-8,12H,2-4,9H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-3-oxooctanenitrile?
2-(2-fluorophenyl)-3-oxooctanenitrile has a molecular weight of 233.29 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-3-oxooctanenitrile is sourced from PubChem (CID 54977906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).