4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile

C14H18FNO3 — CID 103402454

IUPAC4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
SMILESCOCCOCCCOCc1cc(C#N)ccc1F
InChIInChI=1S/C14H18FNO3/c1-17-7-8-18-5-2-6-19-11-13-9-12(10-16)3-4-14(13)15/h3-4,9H,2,5-8,11H2,1H3
InChIKeyJMFSYLGBPNWDOR-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.27
Rot. Bonds9

About 4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile

4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile (PubChem CID 103402454) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
PubChem CID103402454
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
SMILESCOCCOCCCOCc1cc(C#N)ccc1F
InChIInChI=1S/C14H18FNO3/c1-17-7-8-18-5-2-6-19-11-13-9-12(10-16)3-4-14(13)15/h3-4,9H,2,5-8,11H2,1H3
InChIKeyJMFSYLGBPNWDOR-UHFFFAOYSA-N
XLogP2.27
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.27
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

4-fluoro-3-(octoxymethyl)benzonitrile
CID 43128149
4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
CID 103177614
3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402453
4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile
CID 82721801
4-fluoro-3-[2-(propylamino)ethoxymethyl]benzonitrile
CID 62336315
4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848
4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
CID 103177611
3-fluoro-4-(pentoxymethyl)benzonitrile
CID 43275138
3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine
CID 103404213
4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile
CID 104561665
methyl 4-[(5-cyano-2-fluorophenyl)methoxy]benzoate
CID 60705441
4-fluoro-3-(2-pyridin-2-ylethoxymethyl)benzonitrile
CID 43128871

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile (CID 103402454) is 4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile is COCCOCCCOCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile?
The InChIKey is JMFSYLGBPNWDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-17-7-8-18-5-2-6-19-11-13-9-12(10-16)3-4-14(13)15/h3-4,9H,2,5-8,11H2,1H3.
What are the key properties of 4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile?
4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile has a molecular weight of 267.30 g/mol, XLogP of 2.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile is sourced from PubChem (CID 103402454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).