4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile

C12H13FN2 — CID 107904916

IUPAC4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile
SMILESC=C(C)CNCc1cc(F)ccc1C#N
InChIInChI=1S/C12H13FN2/c1-9(2)7-15-8-11-5-12(13)4-3-10(11)6-14/h3-5,15H,1,7-8H2,2H3
InChIKeyHDEWMCMXXSDCID-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.36
Rot. Bonds4

About 4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile

4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile (PubChem CID 107904916) has the molecular formula C12H13FN2 and a molecular weight of 204.25 g/mol. Its IUPAC name is 4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile
PubChem CID107904916
Molecular FormulaC12H13FN2
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile
SMILESC=C(C)CNCc1cc(F)ccc1C#N
InChIInChI=1S/C12H13FN2/c1-9(2)7-15-8-11-5-12(13)4-3-10(11)6-14/h3-5,15H,1,7-8H2,2H3
InChIKeyHDEWMCMXXSDCID-UHFFFAOYSA-N
XLogP2.36
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-cyano-5-fluorophenyl)methylamino]-N-cyclopropylacetamide
CID 107903904
4-fluoro-2-[(octylamino)methyl]benzonitrile
CID 107904656
2-[(decylamino)methyl]-4-fluorobenzonitrile
CID 107904517
4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107904494
4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 107904704
3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265482
4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
CID 106146937
4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107903670
4-fluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
CID 103760926
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
3-[(2-cyano-5-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide
CID 106276943
2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile
CID 107904450

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile (CID 107904916) is 4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile is C=C(C)CNCc1cc(F)ccc1C#N.
What is the InChIKey of 4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile?
The InChIKey is HDEWMCMXXSDCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2/c1-9(2)7-15-8-11-5-12(13)4-3-10(11)6-14/h3-5,15H,1,7-8H2,2H3.
What are the key properties of 4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile?
4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile has a molecular weight of 204.25 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile is sourced from PubChem (CID 107904916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).