4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile

C11H13FN2O2 — CID 82721801

IUPAC4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile
SMILESCOCCONCc1cc(C#N)ccc1F
InChIInChI=1S/C11H13FN2O2/c1-15-4-5-16-14-8-10-6-9(7-13)2-3-11(10)12/h2-3,6,14H,4-5,8H2,1H3
InChIKeyRRZLHESSHQOUMC-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.36
Rot. Bonds6

About 4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile

4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile (PubChem CID 82721801) has the molecular formula C11H13FN2O2 and a molecular weight of 224.23 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile
PubChem CID82721801
Molecular FormulaC11H13FN2O2
Molecular Weight224.23 g/mol
Exact Mass224.10
IUPAC Name4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile
SMILESCOCCONCc1cc(C#N)ccc1F
InChIInChI=1S/C11H13FN2O2/c1-15-4-5-16-14-8-10-6-9(7-13)2-3-11(10)12/h2-3,6,14H,4-5,8H2,1H3
InChIKeyRRZLHESSHQOUMC-UHFFFAOYSA-N
XLogP1.36
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848
4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402454
1-(2-fluorophenyl)-N-(2-methoxyethoxy)methanamine
CID 82712660
4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile
CID 106159598
4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile
CID 102698066
4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile
CID 113287510
4-fluoro-3-(octoxymethyl)benzonitrile
CID 43128149
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852
4-fluoro-3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 81368640
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 62331907
4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 60716205

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile (CID 82721801) is 4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile is COCCONCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile?
The InChIKey is RRZLHESSHQOUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2/c1-15-4-5-16-14-8-10-6-9(7-13)2-3-11(10)12/h2-3,6,14H,4-5,8H2,1H3.
What are the key properties of 4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile?
4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile has a molecular weight of 224.23 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile is sourced from PubChem (CID 82721801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).