4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine

C12H9Cl3N2O — CID 106748304

IUPAC4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine
SMILESNc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1N
InChIInChI=1S/C12H9Cl3N2O/c13-7-4-9(15)12(5-8(7)14)18-6-1-2-10(16)11(17)3-6/h1-5H,16-17H2
InChIKeyQKSLLZKOFRFMOL-UHFFFAOYSA-N
MW303.58 g/mol
LogP4.60
Rot. Bonds2

About 4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine

4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine (PubChem CID 106748304) has the molecular formula C12H9Cl3N2O and a molecular weight of 303.58 g/mol. Its IUPAC name is 4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine
PubChem CID106748304
Molecular FormulaC12H9Cl3N2O
Molecular Weight303.58 g/mol
Exact Mass301.98
IUPAC Name4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine
SMILESNc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1N
InChIInChI=1S/C12H9Cl3N2O/c13-7-4-9(15)12(5-8(7)14)18-6-1-2-10(16)11(17)3-6/h1-5H,16-17H2
InChIKeyQKSLLZKOFRFMOL-UHFFFAOYSA-N
XLogP4.60
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.58
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromo-2-chlorophenoxy)benzene-1,2-diamine
CID 106748354
1,2,4-trichloro-5-(3-chlorophenoxy)benzene
CID 23274709
2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519627
4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile
CID 142771220
4-[2-chloro-4-(1,3-dioxolan-2-yl)phenoxy]benzene-1,2-diamine;ethane
CID 143445579
2-chloro-N'-hydroxy-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide
CID 76997706
4-(4-amino-2,5-dichlorophenoxy)-2,5-dichloroaniline
CID 20555108
4-(2,5-dichlorophenoxy)-2-methylaniline
CID 43436377
4-(2,4-dibromophenoxy)benzene-1,2-diamine
CID 106748492
4-(2,3-difluorophenoxy)benzene-1,2-diamine
CID 106748465
8-(2,4,5-trichlorophenoxy)isoquinolin-5-amine
CID 103139705
5-(2-chloro-4-nitrophenoxy)-2-nitroaniline
CID 106752023

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine?
The IUPAC name of 4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine (CID 106748304) is 4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine.
What is the SMILES notation for 4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine?
The canonical SMILES for 4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine is Nc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1N.
What is the InChIKey of 4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine?
The InChIKey is QKSLLZKOFRFMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2O/c13-7-4-9(15)12(5-8(7)14)18-6-1-2-10(16)11(17)3-6/h1-5H,16-17H2.
What are the key properties of 4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine?
4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine has a molecular weight of 303.58 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine is sourced from PubChem (CID 106748304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).