2-[2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)anilino]ethanol

C14H7Cl8NO — CID 57140613

IUPAC2-[2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)anilino]ethanol
SMILESOCCNc1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H7Cl8NO/c15-7-4(3-5(23-1-2-24)8(16)11(7)19)6-9(17)12(20)14(22)13(21)10(6)18/h3,23-24H,1-2H2
InChIKeyIJXCWQTYJAEWSL-UHFFFAOYSA-N
MW488.84 g/mol
LogP7.99
Rot. Bonds4

About 2-[2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)anilino]ethanol

2-[2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)anilino]ethanol (PubChem CID 57140613) has the molecular formula C14H7Cl8NO and a molecular weight of 488.84 g/mol. Its IUPAC name is 2-[2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)anilino]ethanol.

Molecular Properties

Compound Name2-[2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)anilino]ethanol
PubChem CID57140613
Molecular FormulaC14H7Cl8NO
Molecular Weight488.84 g/mol
Exact Mass484.80
IUPAC Name2-[2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)anilino]ethanol
SMILESOCCNc1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H7Cl8NO/c15-7-4(3-5(23-1-2-24)8(16)11(7)19)6-9(17)12(20)14(22)13(21)10(6)18/h3,23-24H,1-2H2
InChIKeyIJXCWQTYJAEWSL-UHFFFAOYSA-N
XLogP7.99
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.84
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)anilino]ethanol?
The IUPAC name of 2-[2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)anilino]ethanol (CID 57140613) is 2-[2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)anilino]ethanol.
What is the SMILES notation for 2-[2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)anilino]ethanol?
The canonical SMILES for 2-[2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)anilino]ethanol is OCCNc1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-[2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)anilino]ethanol?
The InChIKey is IJXCWQTYJAEWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl8NO/c15-7-4(3-5(23-1-2-24)8(16)11(7)19)6-9(17)12(20)14(22)13(21)10(6)18/h3,23-24H,1-2H2.
What are the key properties of 2-[2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)anilino]ethanol?
2-[2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)anilino]ethanol has a molecular weight of 488.84 g/mol, XLogP of 7.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)anilino]ethanol is sourced from PubChem (CID 57140613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).