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

C12H6Cl5N — CID 107616282

IUPAC3-chloro-4-(2,3,4,6-tetrachlorophenyl)aniline
SMILESNc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Cl)c1
InChIInChI=1S/C12H6Cl5N/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(15)11(16)12(10)17/h1-4H,18H2
InChIKeyNAWLXSKKNPZHTK-UHFFFAOYSA-N
MW341.45 g/mol
LogP6.20
Rot. Bonds1

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

3-chloro-4-(2,3,4,6-tetrachlorophenyl)aniline (PubChem CID 107616282) has the molecular formula C12H6Cl5N and a molecular weight of 341.45 g/mol. Its IUPAC name is 3-chloro-4-(2,3,4,6-tetrachlorophenyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(2,3,4,6-tetrachlorophenyl)aniline
PubChem CID107616282
Molecular FormulaC12H6Cl5N
Molecular Weight341.45 g/mol
Exact Mass338.89
IUPAC Name3-chloro-4-(2,3,4,6-tetrachlorophenyl)aniline
SMILESNc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Cl)c1
InChIInChI=1S/C12H6Cl5N/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(15)11(16)12(10)17/h1-4H,18H2
InChIKeyNAWLXSKKNPZHTK-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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(2,3,4,6-tetrachlorophenyl)aniline
CID 105349928
4-methyl-3-(2,3,5,6-tetrachlorophenyl)aniline
CID 55197696
1,2,4,5-tetrachloro-3-(2,3,4,6-tetrachlorophenyl)-6-(2,4,5-trichlorophenyl)benzene
CID 25472
3-chloro-4-(2,6-difluoro-3-methylphenyl)aniline
CID 107615986
3-chloro-4-phenylaniline;hydrochloride
CID 91622859
3,4-dichloroaniline
CID 7257
3-chloro-4-(4-phenylphenyl)aniline
CID 107615840
3-fluoro-4-(2,4,6-trichlorophenyl)aniline
CID 105349877
4-[3-[3-(4-amino-2-chlorophenyl)-2,4-dichlorophenyl]sulfanyl-2,6-dichlorophenyl]-3-chloroaniline;1,3-dichloro-2-(2-chloro-4-nitrophenyl)-4-[2,4-dichloro-3-(2-chloro-4-nitrophenyl)phenyl]sulfanylbenzene
CID 161293941
4-(4-amino-2-chlorophenyl)benzenesulfonamide
CID 110453859
3-(5-amino-2-chlorophenyl)-4-chloroaniline
CID 67542413
4-(2-bromophenyl)-3-chloroaniline
CID 107615953

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,3,4,6-tetrachlorophenyl)aniline?
The IUPAC name of 3-chloro-4-(2,3,4,6-tetrachlorophenyl)aniline (CID 107616282) is 3-chloro-4-(2,3,4,6-tetrachlorophenyl)aniline.
What is the SMILES notation for 3-chloro-4-(2,3,4,6-tetrachlorophenyl)aniline?
The canonical SMILES for 3-chloro-4-(2,3,4,6-tetrachlorophenyl)aniline is Nc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2,3,4,6-tetrachlorophenyl)aniline?
The InChIKey is NAWLXSKKNPZHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl5N/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(15)11(16)12(10)17/h1-4H,18H2.
What are the key properties of 3-chloro-4-(2,3,4,6-tetrachlorophenyl)aniline?
3-chloro-4-(2,3,4,6-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 3-chloro-4-(2,3,4,6-tetrachlorophenyl)aniline is sourced from PubChem (CID 107616282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).