2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol

C13H9BrCl3NO — CID 107788099

IUPAC2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol
SMILESOc1cccc(Cl)c1CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H9BrCl3NO/c14-8-4-5-10(13(17)12(8)16)18-6-7-9(15)2-1-3-11(7)19/h1-5,18-19H,6H2
InChIKeyHJJXXYUWWIIMHZ-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.73
Rot. Bonds3

About 2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol

2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol (PubChem CID 107788099) has the molecular formula C13H9BrCl3NO and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol.

Molecular Properties

Compound Name2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol
PubChem CID107788099
Molecular FormulaC13H9BrCl3NO
Molecular Weight381.48 g/mol
Exact Mass378.89
IUPAC Name2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol
SMILESOc1cccc(Cl)c1CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H9BrCl3NO/c14-8-4-5-10(13(17)12(8)16)18-6-7-9(15)2-1-3-11(7)19/h1-5,18-19H,6H2
InChIKeyHJJXXYUWWIIMHZ-UHFFFAOYSA-N
XLogP5.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-4-chloroanilino)methyl]-3-chlorophenol
CID 114318253
3-chloro-2-[(2,5-dibromoanilino)methyl]phenol
CID 113276502
2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol
CID 107633445
3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol
CID 114317924
3-chloro-2-[(2-iodoanilino)methyl]phenol
CID 113276494
2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol
CID 114317923
3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol
CID 115564169
3-chloro-2-[(2-chloro-4-nitroanilino)methyl]phenol
CID 114317990
3-chloro-2-[[(2-methyl-3-pyridinyl)amino]methyl]phenol
CID 114318234
3-chloro-2-[(2-propylanilino)methyl]phenol
CID 114317993
3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 114317991
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107787441

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol?
The IUPAC name of 2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol (CID 107788099) is 2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol.
What is the SMILES notation for 2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol?
The canonical SMILES for 2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol is Oc1cccc(Cl)c1CNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol?
The InChIKey is HJJXXYUWWIIMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl3NO/c14-8-4-5-10(13(17)12(8)16)18-6-7-9(15)2-1-3-11(7)19/h1-5,18-19H,6H2.
What are the key properties of 2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol?
2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol has a molecular weight of 381.48 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol is sourced from PubChem (CID 107788099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).