4-chloro-2-(2,3,5,6-tetrachlorophenyl)aniline

C12H6Cl5N — CID 81275413

IUPAC4-chloro-2-(2,3,5,6-tetrachlorophenyl)aniline
SMILESNc1ccc(Cl)cc1-c1c(Cl)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C12H6Cl5N/c13-5-1-2-9(18)6(3-5)10-11(16)7(14)4-8(15)12(10)17/h1-4H,18H2
InChIKeyDQOLUUCHRYHTRN-UHFFFAOYSA-N
MW341.45 g/mol
LogP6.20
Rot. Bonds1

About 4-chloro-2-(2,3,5,6-tetrachlorophenyl)aniline

4-chloro-2-(2,3,5,6-tetrachlorophenyl)aniline (PubChem CID 81275413) has the molecular formula C12H6Cl5N and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-chloro-2-(2,3,5,6-tetrachlorophenyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(2,3,5,6-tetrachlorophenyl)aniline
PubChem CID81275413
Molecular FormulaC12H6Cl5N
Molecular Weight341.45 g/mol
Exact Mass338.89
IUPAC Name4-chloro-2-(2,3,5,6-tetrachlorophenyl)aniline
SMILESNc1ccc(Cl)cc1-c1c(Cl)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C12H6Cl5N/c13-5-1-2-9(18)6(3-5)10-11(16)7(14)4-8(15)12(10)17/h1-4H,18H2
InChIKeyDQOLUUCHRYHTRN-UHFFFAOYSA-N
XLogP6.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methyl-2-(2,3,5,6-tetrachlorophenyl)aniline
CID 55197887
4-chloro-2-(2,4-dichlorophenyl)aniline
CID 81274576
2-anthracen-9-yl-4-chloroaniline
CID 167281672
4-chloro-2-(3-chloro-4-fluorophenyl)aniline
CID 115504348
6-chloronaphthalene-1,4-diamine
CID 21424529
2,4-dichloroaniline;molecular nitrogen
CID 69010854
3-chloro-2-(2,3,5-trichlorophenyl)aniline
CID 119002694
2-(2-bromophenyl)-4-chloroaniline
CID 115503545
2,4-dichloro-6-(2,4-dichlorophenyl)aniline
CID 71372791
4-chloro-2-(4-fluoronaphthalen-1-yl)aniline
CID 81274759
5-chloro-2-(2,4-dichlorophenyl)aniline
CID 70539769
4-chloro-2-naphthalen-2-ylaniline
CID 81275231

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3,5,6-tetrachlorophenyl)aniline?
The IUPAC name of 4-chloro-2-(2,3,5,6-tetrachlorophenyl)aniline (CID 81275413) is 4-chloro-2-(2,3,5,6-tetrachlorophenyl)aniline.
What is the SMILES notation for 4-chloro-2-(2,3,5,6-tetrachlorophenyl)aniline?
The canonical SMILES for 4-chloro-2-(2,3,5,6-tetrachlorophenyl)aniline is Nc1ccc(Cl)cc1-c1c(Cl)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of 4-chloro-2-(2,3,5,6-tetrachlorophenyl)aniline?
The InChIKey is DQOLUUCHRYHTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl5N/c13-5-1-2-9(18)6(3-5)10-11(16)7(14)4-8(15)12(10)17/h1-4H,18H2.
What are the key properties of 4-chloro-2-(2,3,5,6-tetrachlorophenyl)aniline?
4-chloro-2-(2,3,5,6-tetrachlorophenyl)aniline has a molecular weight of 341.45 g/mol, XLogP of 6.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3,5,6-tetrachlorophenyl)aniline is sourced from PubChem (CID 81275413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).