4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine

C12H8Cl3IN2 — CID 66066255

IUPAC4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine
SMILESNc1cc(I)ccc1Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H8Cl3IN2/c13-7-4-9(15)12(5-8(7)14)18-11-2-1-6(16)3-10(11)17/h1-5,18H,17H2
InChIKeyGFXZFIIJRBQVAJ-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.58
Rot. Bonds2

About 4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine

4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine (PubChem CID 66066255) has the molecular formula C12H8Cl3IN2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine
PubChem CID66066255
Molecular FormulaC12H8Cl3IN2
Molecular Weight413.47 g/mol
Exact Mass411.88
IUPAC Name4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine
SMILESNc1cc(I)ccc1Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H8Cl3IN2/c13-7-4-9(15)12(5-8(7)14)18-11-2-1-6(16)3-10(11)17/h1-5,18H,17H2
InChIKeyGFXZFIIJRBQVAJ-UHFFFAOYSA-N
XLogP5.58
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine
CID 29066726
1-N-(6-chloro-3-pyridinyl)-4-iodobenzene-1,2-diamine
CID 156571441
4-N-(2-chloro-5-iodophenyl)benzene-1,2,4-triamine
CID 114258531
4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 66066450
6-N-(2-chloro-4-iodophenyl)-1H-indazole-5,6-diamine
CID 107606267
4-iodo-1-N-(4-methylsulfonylphenyl)benzene-1,2-diamine
CID 66066064
3-chloro-4-(2-chloro-4-iodoanilino)benzenecarbothioamide
CID 107606743
1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine
CID 114261880
2,6-dichloro-1-N-(2,4,5-trichlorophenyl)benzene-1,4-diamine
CID 106889857
8-N-(2-chloro-4-iodophenyl)quinoline-5,8-diamine
CID 107606169
1-N-(2-ethoxyphenyl)-4-iodobenzene-1,2-diamine
CID 66065259
4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 66480127

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine?
The IUPAC name of 4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine (CID 66066255) is 4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine?
The canonical SMILES for 4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine is Nc1cc(I)ccc1Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine?
The InChIKey is GFXZFIIJRBQVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3IN2/c13-7-4-9(15)12(5-8(7)14)18-11-2-1-6(16)3-10(11)17/h1-5,18H,17H2.
What are the key properties of 4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine?
4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine has a molecular weight of 413.47 g/mol, XLogP of 5.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine is sourced from PubChem (CID 66066255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).