4-fluoro-3-[(methoxyamino)methyl]benzonitrile

C9H9FN2O — CID 60705848

IUPAC4-fluoro-3-[(methoxyamino)methyl]benzonitrile
SMILESCONCc1cc(C#N)ccc1F
InChIInChI=1S/C9H9FN2O/c1-13-12-6-8-4-7(5-11)2-3-9(8)10/h2-4,12H,6H2,1H3
InChIKeyZTKTUSLWFZDNKE-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.35
Rot. Bonds3

About 4-fluoro-3-[(methoxyamino)methyl]benzonitrile

4-fluoro-3-[(methoxyamino)methyl]benzonitrile (PubChem CID 60705848) has the molecular formula C9H9FN2O and a molecular weight of 180.18 g/mol. Its IUPAC name is 4-fluoro-3-[(methoxyamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(methoxyamino)methyl]benzonitrile
PubChem CID60705848
Molecular FormulaC9H9FN2O
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name4-fluoro-3-[(methoxyamino)methyl]benzonitrile
SMILESCONCc1cc(C#N)ccc1F
InChIInChI=1S/C9H9FN2O/c1-13-12-6-8-4-7(5-11)2-3-9(8)10/h2-4,12H,6H2,1H3
InChIKeyZTKTUSLWFZDNKE-UHFFFAOYSA-N
XLogP1.35
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile
CID 82721801
1-(5-chloro-2-fluorophenyl)-N-methoxymethanamine
CID 114842560
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852
4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile
CID 102698066
4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402454
4-fluoro-3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 81368640
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511
4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 60716205
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 62331907
3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile
CID 28568695
4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile
CID 106159598
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 43438478

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(methoxyamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(methoxyamino)methyl]benzonitrile (CID 60705848) is 4-fluoro-3-[(methoxyamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(methoxyamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(methoxyamino)methyl]benzonitrile is CONCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[(methoxyamino)methyl]benzonitrile?
The InChIKey is ZTKTUSLWFZDNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O/c1-13-12-6-8-4-7(5-11)2-3-9(8)10/h2-4,12H,6H2,1H3.
What are the key properties of 4-fluoro-3-[(methoxyamino)methyl]benzonitrile?
4-fluoro-3-[(methoxyamino)methyl]benzonitrile has a molecular weight of 180.18 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(methoxyamino)methyl]benzonitrile is sourced from PubChem (CID 60705848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).