2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile

C12H13FN2 — CID 106188986

IUPAC2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile
SMILESCC(C)=CCNc1ccc(C#N)c(F)c1
InChIInChI=1S/C12H13FN2/c1-9(2)5-6-15-11-4-3-10(8-14)12(13)7-11/h3-5,7,15H,6H2,1-2H3
InChIKeyPJRPXXHUXSWKGC-UHFFFAOYSA-N
MW204.25 g/mol
LogP3.08
Rot. Bonds3

About 2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile

2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile (PubChem CID 106188986) has the molecular formula C12H13FN2 and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile
PubChem CID106188986
Molecular FormulaC12H13FN2
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile
SMILESCC(C)=CCNc1ccc(C#N)c(F)c1
InChIInChI=1S/C12H13FN2/c1-9(2)5-6-15-11-4-3-10(8-14)12(13)7-11/h3-5,7,15H,6H2,1-2H3
InChIKeyPJRPXXHUXSWKGC-UHFFFAOYSA-N
XLogP3.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-(3-methylbut-2-enylamino)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-fluoro-5-(3-methylbut-2-enylamino)benzonitrile
CID 107899874
2-bromo-4-(3-methylbut-2-enylamino)benzonitrile
CID 106188967
2-fluoro-4-(propylamino)benzonitrile
CID 115366947
(Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid
CID 103247888
3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline
CID 107900308
2-fluoro-4-(3-hydroxybutylamino)benzonitrile
CID 115367592
2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197924
2-(4-cyano-3-fluoroanilino)acetic acid
CID 127019892
2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 103525261
N-(4-cyano-3-fluorophenyl)propanamide
CID 130705875
2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzonitrile
CID 106136057
4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile
CID 113295496

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile?
The IUPAC name of 2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile (CID 106188986) is 2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile?
The canonical SMILES for 2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile is CC(C)=CCNc1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile?
The InChIKey is PJRPXXHUXSWKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2/c1-9(2)5-6-15-11-4-3-10(8-14)12(13)7-11/h3-5,7,15H,6H2,1-2H3.
What are the key properties of 2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile?
2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile has a molecular weight of 204.25 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile is sourced from PubChem (CID 106188986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).