2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile

C12H15FN2O — CID 107114750

IUPAC2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile
SMILESCC(C)CONCc1cccc(C#N)c1F
InChIInChI=1S/C12H15FN2O/c1-9(2)8-16-15-7-11-5-3-4-10(6-14)12(11)13/h3-5,9,15H,7-8H2,1-2H3
InChIKeyDZFXGNDIXHEQHG-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.37
Rot. Bonds5

About 2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile

2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile (PubChem CID 107114750) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile
PubChem CID107114750
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile
SMILESCC(C)CONCc1cccc(C#N)c1F
InChIInChI=1S/C12H15FN2O/c1-9(2)8-16-15-7-11-5-3-4-10(6-14)12(11)13/h3-5,9,15H,7-8H2,1-2H3
InChIKeyDZFXGNDIXHEQHG-UHFFFAOYSA-N
XLogP2.37
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
CID 107114854
2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile
CID 107115263
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile
CID 103913767
methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate
CID 107114513
2-fluoro-3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 103912410
3-(ethoxymethyl)-2-fluorobenzonitrile
CID 107115085
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
2-fluoro-3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzonitrile
CID 107114671
3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile
CID 107114531
2-fluoro-3-[[(2-methoxyphenyl)methylamino]methyl]benzonitrile
CID 107114339
3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile
CID 103912046

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile (CID 107114750) is 2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile is CC(C)CONCc1cccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile?
The InChIKey is DZFXGNDIXHEQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-9(2)8-16-15-7-11-5-3-4-10(6-14)12(11)13/h3-5,9,15H,7-8H2,1-2H3.
What are the key properties of 2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile?
2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile has a molecular weight of 222.26 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile is sourced from PubChem (CID 107114750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).