3-(4-fluoro-2-iodoanilino)benzonitrile

C13H8FIN2 — CID 102816826

IUPAC3-(4-fluoro-2-iodoanilino)benzonitrile
SMILESN#Cc1cccc(Nc2ccc(F)cc2I)c1
InChIInChI=1S/C13H8FIN2/c14-10-4-5-13(12(15)7-10)17-11-3-1-2-9(6-11)8-16/h1-7,17H
InChIKeyMZWVCTKAKGSKHM-UHFFFAOYSA-N
MW338.12 g/mol
LogP4.05
Rot. Bonds2

About 3-(4-fluoro-2-iodoanilino)benzonitrile

3-(4-fluoro-2-iodoanilino)benzonitrile (PubChem CID 102816826) has the molecular formula C13H8FIN2 and a molecular weight of 338.12 g/mol. Its IUPAC name is 3-(4-fluoro-2-iodoanilino)benzonitrile.

Molecular Properties

Compound Name3-(4-fluoro-2-iodoanilino)benzonitrile
PubChem CID102816826
Molecular FormulaC13H8FIN2
Molecular Weight338.12 g/mol
Exact Mass337.97
IUPAC Name3-(4-fluoro-2-iodoanilino)benzonitrile
SMILESN#Cc1cccc(Nc2ccc(F)cc2I)c1
InChIInChI=1S/C13H8FIN2/c14-10-4-5-13(12(15)7-10)17-11-3-1-2-9(6-11)8-16/h1-7,17H
InChIKeyMZWVCTKAKGSKHM-UHFFFAOYSA-N
XLogP4.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-fluoro-2-iodoanilino)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

3-(2-amino-4-fluoroanilino)benzonitrile
CID 29067223
3-(2-amino-5-fluoroanilino)benzonitrile
CID 55067681
3-fluoro-4-(3-fluoroanilino)benzonitrile
CID 43657175
2-(4-fluoro-2-iodoanilino)pyridine-4-carbonitrile
CID 79766787
3-fluoro-4-(3-iodoanilino)benzonitrile
CID 43657311
5-fluoro-2-(4-fluoro-2-iodoanilino)benzonitrile
CID 79766541
3-(5-chloro-2-fluoroanilino)benzonitrile
CID 102815357
3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile
CID 82292940
3-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107644811
1-N-(3-cyanophenyl)-3-N-(2,4-difluorophenyl)benzene-1,3-dicarboxamide
CID 109057785
5-chloro-2-(3-cyanoanilino)benzonitrile
CID 55078376
N-[4-(3-cyanoanilino)phenyl]-4-fluorobenzenesulfonamide
CID 112989988

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-iodoanilino)benzonitrile?
The IUPAC name of 3-(4-fluoro-2-iodoanilino)benzonitrile (CID 102816826) is 3-(4-fluoro-2-iodoanilino)benzonitrile.
What is the SMILES notation for 3-(4-fluoro-2-iodoanilino)benzonitrile?
The canonical SMILES for 3-(4-fluoro-2-iodoanilino)benzonitrile is N#Cc1cccc(Nc2ccc(F)cc2I)c1.
What is the InChIKey of 3-(4-fluoro-2-iodoanilino)benzonitrile?
The InChIKey is MZWVCTKAKGSKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FIN2/c14-10-4-5-13(12(15)7-10)17-11-3-1-2-9(6-11)8-16/h1-7,17H.
What are the key properties of 3-(4-fluoro-2-iodoanilino)benzonitrile?
3-(4-fluoro-2-iodoanilino)benzonitrile has a molecular weight of 338.12 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-iodoanilino)benzonitrile is sourced from PubChem (CID 102816826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).