4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile

C14H11FIN3 — CID 66102073

IUPAC4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cc(F)c(I)cc2N)cc1
InChIInChI=1S/C14H11FIN3/c15-11-5-14(13(18)6-12(11)16)19-8-10-3-1-9(7-17)2-4-10/h1-6,19H,8,18H2
InChIKeyJERZTQDDNLAHBD-UHFFFAOYSA-N
MW367.17 g/mol
LogP3.50
Rot. Bonds3

About 4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile

4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile (PubChem CID 66102073) has the molecular formula C14H11FIN3 and a molecular weight of 367.17 g/mol. Its IUPAC name is 4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile
PubChem CID66102073
Molecular FormulaC14H11FIN3
Molecular Weight367.17 g/mol
Exact Mass367.00
IUPAC Name4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cc(F)c(I)cc2N)cc1
InChIInChI=1S/C14H11FIN3/c15-11-5-14(13(18)6-12(11)16)19-8-10-3-1-9(7-17)2-4-10/h1-6,19H,8,18H2
InChIKeyJERZTQDDNLAHBD-UHFFFAOYSA-N
XLogP3.50
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2-amino-5-fluoro-4-iodoanilino)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-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine
CID 66102255
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile
CID 66101217
4-[(2-amino-5-fluoroanilino)methyl]benzonitrile
CID 62377489
3-amino-4-[(4-fluorophenyl)methylamino]benzonitrile
CID 43518027
4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 66100710
3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile
CID 43517989
2-N-[(3-bromophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine
CID 66101460
2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid
CID 62269481
4-fluoro-5-iodo-2-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
CID 66099500
4-fluoro-5-iodo-2-N-(1,2-oxazol-5-ylmethyl)benzene-1,2-diamine
CID 106414559
4-[[(5-amino-1H-indazol-6-yl)amino]methyl]benzonitrile
CID 107489977
4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile
CID 107643632

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile?
The IUPAC name of 4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile (CID 66102073) is 4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile?
The canonical SMILES for 4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile is N#Cc1ccc(CNc2cc(F)c(I)cc2N)cc1.
What is the InChIKey of 4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile?
The InChIKey is JERZTQDDNLAHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FIN3/c15-11-5-14(13(18)6-12(11)16)19-8-10-3-1-9(7-17)2-4-10/h1-6,19H,8,18H2.
What are the key properties of 4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile?
4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile has a molecular weight of 367.17 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile is sourced from PubChem (CID 66102073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).