5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile

C13H16FNO3 — CID 103177563

IUPAC5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile
SMILESCOCCCOCCOc1ccc(F)cc1C#N
InChIInChI=1S/C13H16FNO3/c1-16-5-2-6-17-7-8-18-13-4-3-12(14)9-11(13)10-15/h3-4,9H,2,5-8H2,1H3
InChIKeyFKSNAKQQGYVVGK-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.13
Rot. Bonds8

About 5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile

5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile (PubChem CID 103177563) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile
PubChem CID103177563
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile
SMILESCOCCCOCCOc1ccc(F)cc1C#N
InChIInChI=1S/C13H16FNO3/c1-16-5-2-6-17-7-8-18-13-4-3-12(14)9-11(13)10-15/h3-4,9H,2,5-8H2,1H3
InChIKeyFKSNAKQQGYVVGK-UHFFFAOYSA-N
XLogP2.13
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(2-propoxyethoxy)benzonitrile
CID 63684547
2-(2-ethoxyethoxy)-5-fluorobenzonitrile
CID 63669220
2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 107534458
3-[5-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-yn-1-ol
CID 103411388
2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 107534437
2,3-difluoro-4-(2-methoxyethoxy)benzonitrile
CID 167407689
2-(2-cyclobutylethoxy)-5-fluorobenzonitrile
CID 106201555
N-ethyl-1-[5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]phenyl]ethanamine
CID 103177883
5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]aniline
CID 104559855
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene
CID 169354889
2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103176798

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile?
The IUPAC name of 5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile (CID 103177563) is 5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile?
The canonical SMILES for 5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile is COCCCOCCOc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile?
The InChIKey is FKSNAKQQGYVVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-16-5-2-6-17-7-8-18-13-4-3-12(14)9-11(13)10-15/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile?
5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile has a molecular weight of 253.27 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile is sourced from PubChem (CID 103177563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).