4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile

C12H16FN5 — CID 134287889

IUPAC4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile
SMILESCN(/C=C(\N)c1ccc(C#N)c(F)c1)CC(N)N
InChIInChI=1S/C12H16FN5/c1-18(7-12(16)17)6-11(15)8-2-3-9(5-14)10(13)4-8/h2-4,6,12H,7,15-17H2,1H3/b11-6-
InChIKeyUKJBRAWQACXCAX-WDZFZDKYSA-N
MW249.29 g/mol
LogP0.13
Rot. Bonds4

About 4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile

4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile (PubChem CID 134287889) has the molecular formula C12H16FN5 and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile
PubChem CID134287889
Molecular FormulaC12H16FN5
Molecular Weight249.29 g/mol
Exact Mass249.14
IUPAC Name4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile
SMILESCN(/C=C(\N)c1ccc(C#N)c(F)c1)CC(N)N
InChIInChI=1S/C12H16FN5/c1-18(7-12(16)17)6-11(15)8-2-3-9(5-14)10(13)4-8/h2-4,6,12H,7,15-17H2,1H3/b11-6-
InChIKeyUKJBRAWQACXCAX-WDZFZDKYSA-N
XLogP0.13
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile 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

4-(1-aminopropyl)-2-fluorobenzonitrile
CID 55283000
2-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 104551917
4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile
CID 115367304
2-(N-(2-amino-2-oxoethyl)-4-cyano-3-fluoroanilino)acetamide
CID 115367475
4-cyano-3-fluoro-N-propylbenzamide
CID 91191816
2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
2-amino-2-(4-cyano-3-fluorophenyl)acetic acid
CID 55297389
4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride
CID 131740876
methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66718448
4-amino-2-fluorobenzonitrile;dihydrofluoride
CID 146317579
4-(butan-2-ylamino)-2-fluorobenzonitrile
CID 115366955
2-fluoro-4-(4-fluoro-N-methylanilino)benzonitrile
CID 113295659

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile (CID 134287889) is 4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile is CN(/C=C(\N)c1ccc(C#N)c(F)c1)CC(N)N.
What is the InChIKey of 4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile?
The InChIKey is UKJBRAWQACXCAX-WDZFZDKYSA-N. The full InChI is InChI=1S/C12H16FN5/c1-18(7-12(16)17)6-11(15)8-2-3-9(5-14)10(13)4-8/h2-4,6,12H,7,15-17H2,1H3/b11-6-.
What are the key properties of 4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile?
4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile has a molecular weight of 249.29 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 134287889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).