4-fluoro-3-(2-methoxyethoxymethyl)benzonitrile

C11H12FNO2 — CID 24709525

IUPAC4-fluoro-3-(2-methoxyethoxymethyl)benzonitrile
SMILESCOCCOCc1cc(C#N)ccc1F
InChIInChI=1S/C11H12FNO2/c1-14-4-5-15-8-10-6-9(7-13)2-3-11(10)12/h2-3,6H,4-5,8H2,1H3
InChIKeyYBVZKUUYWNLNJF-UHFFFAOYSA-N
MW209.22 g/mol
LogP1.86
Rot. Bonds5

About 4-fluoro-3-(2-methoxyethoxymethyl)benzonitrile

4-fluoro-3-(2-methoxyethoxymethyl)benzonitrile (PubChem CID 24709525) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 4-fluoro-3-(2-methoxyethoxymethyl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-(2-methoxyethoxymethyl)benzonitrile
PubChem CID24709525
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name4-fluoro-3-(2-methoxyethoxymethyl)benzonitrile
SMILESCOCCOCc1cc(C#N)ccc1F
InChIInChI=1S/C11H12FNO2/c1-14-4-5-15-8-10-6-9(7-13)2-3-11(10)12/h2-3,6H,4-5,8H2,1H3
InChIKeyYBVZKUUYWNLNJF-UHFFFAOYSA-N
XLogP1.86
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.86
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

4-(Methoxymethyl)benzonitrile
CID 13285141
3-(Benzyloxy)propionitrile
CID 80620
2-(Benzyloxy)acetonitrile
CID 3398610
4-(Benzyloxy)butanenitrile
CID 20458213
gamma-Ethoxybenzenebutanenitrile
CID 97967
gamma-(1-Methylethoxy)benzenebutanenitrile
CID 97973
2-(3-Fluorophenyl)-2-methoxyacetonitrile
CID 66070705
2-(Methoxymethyl)benzonitrile
CID 13743590
4-(Ethoxymethyl)benzonitrile
CID 24698684
4-Fluoro-3-(methoxymethyl)benzonitrile
CID 24699683
2,4-Difluoro-5-[(2-hydroxyethoxy)methyl]toluene
CID 485341
[(S)-cyano-(4-fluorophenyl)methyl] acetate
CID 12012411

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-methoxyethoxymethyl)benzonitrile?
The IUPAC name of 4-fluoro-3-(2-methoxyethoxymethyl)benzonitrile (CID 24709525) is 4-fluoro-3-(2-methoxyethoxymethyl)benzonitrile.
What is the SMILES notation for 4-fluoro-3-(2-methoxyethoxymethyl)benzonitrile?
The canonical SMILES for 4-fluoro-3-(2-methoxyethoxymethyl)benzonitrile is COCCOCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-(2-methoxyethoxymethyl)benzonitrile?
The InChIKey is YBVZKUUYWNLNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-14-4-5-15-8-10-6-9(7-13)2-3-11(10)12/h2-3,6H,4-5,8H2,1H3.
What are the key properties of 4-fluoro-3-(2-methoxyethoxymethyl)benzonitrile?
4-fluoro-3-(2-methoxyethoxymethyl)benzonitrile has a molecular weight of 209.22 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-methoxyethoxymethyl)benzonitrile is sourced from PubChem (CID 24709525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).