2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol

C13H9BrCl3NO — CID 114317923

IUPAC2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol
SMILESOc1cccc(Cl)c1CNc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C13H9BrCl3NO/c14-7-4-10(16)13(11(17)5-7)18-6-8-9(15)2-1-3-12(8)19/h1-5,18-19H,6H2
InChIKeyPOHYEKZEQFGDJH-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.73
Rot. Bonds3

About 2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol

2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol (PubChem CID 114317923) has the molecular formula C13H9BrCl3NO and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol.

Molecular Properties

Compound Name2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol
PubChem CID114317923
Molecular FormulaC13H9BrCl3NO
Molecular Weight381.48 g/mol
Exact Mass378.89
IUPAC Name2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol
SMILESOc1cccc(Cl)c1CNc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C13H9BrCl3NO/c14-7-4-10(16)13(11(17)5-7)18-6-8-9(15)2-1-3-12(8)19/h1-5,18-19H,6H2
InChIKeyPOHYEKZEQFGDJH-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'}

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Related Compounds

2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol
CID 112606366
3-chloro-2-[(2,5-dibromoanilino)methyl]phenol
CID 113276502
3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol
CID 115564169
2-[(2-bromo-4-chloroanilino)methyl]-3-chlorophenol
CID 114318253
4-[(4-bromo-2,6-dichloroanilino)methyl]benzene-1,3-diol
CID 28993144
2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol
CID 107788099
2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol
CID 107633445
4-bromo-2,6-dichloro-N-(naphthalen-1-ylmethyl)aniline
CID 28993216
3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol
CID 114317924
3-chloro-2-[(4-hydroxy-3-methylanilino)methyl]phenol
CID 113276536
2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol
CID 114318274
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-2,6-dichloroaniline
CID 28992923

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol?
The IUPAC name of 2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol (CID 114317923) is 2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol.
What is the SMILES notation for 2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol?
The canonical SMILES for 2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol is Oc1cccc(Cl)c1CNc1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol?
The InChIKey is POHYEKZEQFGDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl3NO/c14-7-4-10(16)13(11(17)5-7)18-6-8-9(15)2-1-3-12(8)19/h1-5,18-19H,6H2.
What are the key properties of 2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol?
2-[(4-bromo-2,6-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-2,6-dichloroanilino)methyl]-3-chlorophenol is sourced from PubChem (CID 114317923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).