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

C13H9BrCl3NO — CID 112606366

IUPAC2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol
SMILESOc1c(Cl)cccc1CNc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C13H9BrCl3NO/c14-8-4-10(16)12(11(17)5-8)18-6-7-2-1-3-9(15)13(7)19/h1-5,18-19H,6H2
InChIKeyYLFVHFIPLFGRBX-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.73
Rot. Bonds3

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

2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol (PubChem CID 112606366) 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]-6-chlorophenol.

Molecular Properties

Compound Name2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol
PubChem CID112606366
Molecular FormulaC13H9BrCl3NO
Molecular Weight381.48 g/mol
Exact Mass378.89
IUPAC Name2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol
SMILESOc1c(Cl)cccc1CNc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C13H9BrCl3NO/c14-8-4-10(16)12(11(17)5-8)18-6-7-2-1-3-9(15)13(7)19/h1-5,18-19H,6H2
InChIKeyYLFVHFIPLFGRBX-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'}

Analyze 2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6-[(2,6-dichloro-4-fluoroanilino)methyl]phenol
CID 112607220
2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol
CID 114317923
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol
CID 115951587
4-bromo-2,6-dichloro-N-(naphthalen-1-ylmethyl)aniline
CID 28993216
2-chloro-6-[(2,4-dibromoanilino)methyl]phenol
CID 112606455
4-[(4-bromo-2,6-dichloroanilino)methyl]benzene-1,3-diol
CID 28993144
2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol
CID 107610553
4-bromo-2,6-dichloro-N-(quinolin-8-ylmethyl)aniline
CID 28992978
4-bromo-2,6-dichloro-N-(1H-indol-7-ylmethyl)aniline
CID 102909422
4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline
CID 114487594
2-chloro-6-[(5-chloro-2-fluoroanilino)methyl]phenol
CID 112606398
4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28992975

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol?
The IUPAC name of 2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol (CID 112606366) is 2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol.
What is the SMILES notation for 2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol?
The canonical SMILES for 2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol is Oc1c(Cl)cccc1CNc1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol?
The InChIKey is YLFVHFIPLFGRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl3NO/c14-8-4-10(16)12(11(17)5-8)18-6-7-2-1-3-9(15)13(7)19/h1-5,18-19H,6H2.
What are the key properties of 2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol?
2-[(4-bromo-2,6-dichloroanilino)methyl]-6-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]-6-chlorophenol is sourced from PubChem (CID 112606366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).