4-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]phenyl]-3-fluorobenzonitrile

C16H15FN4 — CID 129041986

IUPAC4-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]phenyl]-3-fluorobenzonitrile
SMILESCN(N)/C(=C\N)c1ccc(-c2ccc(C#N)cc2F)cc1
InChIInChI=1S/C16H15FN4/c1-21(20)16(10-19)13-5-3-12(4-6-13)14-7-2-11(9-18)8-15(14)17/h2-8,10H,19-20H2,1H3/b16-10-
InChIKeyMDTBKNSJOBNBIF-YBEGLDIGSA-N
MW282.32 g/mol
LogP2.43
Rot. Bonds3

About 4-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]phenyl]-3-fluorobenzonitrile

4-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]phenyl]-3-fluorobenzonitrile (PubChem CID 129041986) has the molecular formula C16H15FN4 and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]phenyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]phenyl]-3-fluorobenzonitrile
PubChem CID129041986
Molecular FormulaC16H15FN4
Molecular Weight282.32 g/mol
Exact Mass282.13
IUPAC Name4-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]phenyl]-3-fluorobenzonitrile
SMILESCN(N)/C(=C\N)c1ccc(-c2ccc(C#N)cc2F)cc1
InChIInChI=1S/C16H15FN4/c1-21(20)16(10-19)13-5-3-12(4-6-13)14-7-2-11(9-18)8-15(14)17/h2-8,10H,19-20H2,1H3/b16-10-
InChIKeyMDTBKNSJOBNBIF-YBEGLDIGSA-N
XLogP2.43
TPSA79.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]phenyl]-3-fluorobenzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]phenyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]phenyl]-3-fluorobenzonitrile (CID 129041986) is 4-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]phenyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]phenyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]phenyl]-3-fluorobenzonitrile is CN(N)/C(=C\N)c1ccc(-c2ccc(C#N)cc2F)cc1.
What is the InChIKey of 4-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]phenyl]-3-fluorobenzonitrile?
The InChIKey is MDTBKNSJOBNBIF-YBEGLDIGSA-N. The full InChI is InChI=1S/C16H15FN4/c1-21(20)16(10-19)13-5-3-12(4-6-13)14-7-2-11(9-18)8-15(14)17/h2-8,10H,19-20H2,1H3/b16-10-.
What are the key properties of 4-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]phenyl]-3-fluorobenzonitrile?
4-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]phenyl]-3-fluorobenzonitrile has a molecular weight of 282.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]phenyl]-3-fluorobenzonitrile is sourced from PubChem (CID 129041986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).