2-(4-fluorophenyl)-4-(2-methoxyethoxy)butanenitrile

C13H16FNO2 — CID 56840698

IUPAC2-(4-fluorophenyl)-4-(2-methoxyethoxy)butanenitrile
SMILESCOCCOCCC(C#N)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO2/c1-16-8-9-17-7-6-12(10-15)11-2-4-13(14)5-3-11/h2-5,12H,6-9H2,1H3
InChIKeyFGEFQAJHOFLODU-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.49
Rot. Bonds7

About 2-(4-fluorophenyl)-4-(2-methoxyethoxy)butanenitrile

2-(4-fluorophenyl)-4-(2-methoxyethoxy)butanenitrile (PubChem CID 56840698) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(2-methoxyethoxy)butanenitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(2-methoxyethoxy)butanenitrile
PubChem CID56840698
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name2-(4-fluorophenyl)-4-(2-methoxyethoxy)butanenitrile
SMILESCOCCOCCC(C#N)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO2/c1-16-8-9-17-7-6-12(10-15)11-2-4-13(14)5-3-11/h2-5,12H,6-9H2,1H3
InChIKeyFGEFQAJHOFLODU-UHFFFAOYSA-N
XLogP2.49
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorophenyl)-4-methoxybutanenitrile (47)
CID 56840704
3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(4-fluorophenyl)propanenitrile
CID 3329105
4-(3-Fluorophenyl)oxane-4-carbonitrile
CID 43119033
2-((4-Fluorophenyl)methyl)-3-hydroxypropanenitrile
CID 47002215
[2-ethyl-4-(4-fluorophenyl)-2-methyltetrahydro-2H-pyran-4-yl]acetonitrile
CID 3132827
4-(4-Fluorophenyl)tetrahydro-2H-pyran-4-carbonitrile
CID 20628063
3-(2,2-Dimethyloxan-4-yl)-4-phenylbutanenitrile
CID 3129804
[4-(4-fluorophenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]acetonitrile
CID 3100237
4-[4-(Methoxymethyl)cyclohexyl]benzonitrile
CID 597702
4-(4-Fluorophenyl)-2-isopropyltetrahydropyran-4-ylacetonitrile
CID 129869563
2-Fluoro-3-(oxan-4-yl)benzonitrile
CID 135045703
(2S)-2-(3-fluorophenyl)-5-hydroxypentanenitrile
CID 166440157

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(2-methoxyethoxy)butanenitrile?
The IUPAC name of 2-(4-fluorophenyl)-4-(2-methoxyethoxy)butanenitrile (CID 56840698) is 2-(4-fluorophenyl)-4-(2-methoxyethoxy)butanenitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(2-methoxyethoxy)butanenitrile?
The canonical SMILES for 2-(4-fluorophenyl)-4-(2-methoxyethoxy)butanenitrile is COCCOCCC(C#N)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(2-methoxyethoxy)butanenitrile?
The InChIKey is FGEFQAJHOFLODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-16-8-9-17-7-6-12(10-15)11-2-4-13(14)5-3-11/h2-5,12H,6-9H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-4-(2-methoxyethoxy)butanenitrile?
2-(4-fluorophenyl)-4-(2-methoxyethoxy)butanenitrile has a molecular weight of 237.27 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(2-methoxyethoxy)butanenitrile is sourced from PubChem (CID 56840698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).