2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)aniline

C12H3Cl8N — CID 140995963

IUPAC2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)aniline
SMILESNc1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H3Cl8N/c13-5-2(1-3(21)6(14)9(5)17)4-7(15)10(18)12(20)11(19)8(4)16/h1H,21H2
InChIKeyFQAYUBFWLITUSA-UHFFFAOYSA-N
MW444.79 g/mol
LogP8.16
Rot. Bonds1

About 2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)aniline

2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)aniline (PubChem CID 140995963) has the molecular formula C12H3Cl8N and a molecular weight of 444.79 g/mol. Its IUPAC name is 2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)aniline.

Molecular Properties

Compound Name2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)aniline
PubChem CID140995963
Molecular FormulaC12H3Cl8N
Molecular Weight444.79 g/mol
Exact Mass440.78
IUPAC Name2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)aniline
SMILESNc1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H3Cl8N/c13-5-2(1-3(21)6(14)9(5)17)4-7(15)10(18)12(20)11(19)8(4)16/h1H,21H2
InChIKeyFQAYUBFWLITUSA-UHFFFAOYSA-N
XLogP8.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.79
LogP ≤ 58.16
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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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)aniline?
The IUPAC name of 2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)aniline (CID 140995963) is 2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)aniline.
What is the SMILES notation for 2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)aniline?
The canonical SMILES for 2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)aniline is Nc1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)aniline?
The InChIKey is FQAYUBFWLITUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl8N/c13-5-2(1-3(21)6(14)9(5)17)4-7(15)10(18)12(20)11(19)8(4)16/h1H,21H2.
What are the key properties of 2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)aniline?
2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)aniline has a molecular weight of 444.79 g/mol, XLogP of 8.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)aniline is sourced from PubChem (CID 140995963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).