4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine

C13H11ClFIN2 — CID 114257054

IUPAC4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine
SMILESCc1ccc(Nc2cc(Cl)c(F)cc2N)cc1I
InChIInChI=1S/C13H11ClFIN2/c1-7-2-3-8(4-11(7)16)18-13-5-9(14)10(15)6-12(13)17/h2-6,18H,17H2,1H3
InChIKeyUKXDXRNLCVFQAF-UHFFFAOYSA-N
MW376.60 g/mol
LogP4.72
Rot. Bonds2

About 4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine

4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine (PubChem CID 114257054) has the molecular formula C13H11ClFIN2 and a molecular weight of 376.60 g/mol. Its IUPAC name is 4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine
PubChem CID114257054
Molecular FormulaC13H11ClFIN2
Molecular Weight376.60 g/mol
Exact Mass375.96
IUPAC Name4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine
SMILESCc1ccc(Nc2cc(Cl)c(F)cc2N)cc1I
InChIInChI=1S/C13H11ClFIN2/c1-7-2-3-8(4-11(7)16)18-13-5-9(14)10(15)6-12(13)17/h2-6,18H,17H2,1H3
InChIKeyUKXDXRNLCVFQAF-UHFFFAOYSA-N
XLogP4.72
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.60
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine 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

1-N-(4-chloro-3-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590102
2-N-(3-chloro-4-fluorophenyl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 66102226
4-chloro-1-N-(4-chloro-3-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 66077226
1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66078253
2-N-(3-iodo-4-methylphenyl)-4-methoxybenzene-1,2-diamine
CID 114257091
1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589840
1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine
CID 29066317
4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 66078362
1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66077387
4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine
CID 114837240
4-chloro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine
CID 113315750
4-fluoro-5-iodo-2-N-(4-methylphenyl)benzene-1,2-diamine
CID 66101051

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine (CID 114257054) is 4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine is Cc1ccc(Nc2cc(Cl)c(F)cc2N)cc1I.
What is the InChIKey of 4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine?
The InChIKey is UKXDXRNLCVFQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFIN2/c1-7-2-3-8(4-11(7)16)18-13-5-9(14)10(15)6-12(13)17/h2-6,18H,17H2,1H3.
What are the key properties of 4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine?
4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine has a molecular weight of 376.60 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 114257054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).