2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol

C13H10BrClFNO — CID 107694491

IUPAC2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CNc1ccc(Cl)cc1Br
InChIInChI=1S/C13H10BrClFNO/c14-11-6-9(15)1-3-12(11)17-7-8-5-10(16)2-4-13(8)18/h1-6,17-18H,7H2
InChIKeyYOXSMTGFWIEXMB-UHFFFAOYSA-N
MW330.58 g/mol
LogP4.56
Rot. Bonds3

About 2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol

2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol (PubChem CID 107694491) has the molecular formula C13H10BrClFNO and a molecular weight of 330.58 g/mol. Its IUPAC name is 2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol
PubChem CID107694491
Molecular FormulaC13H10BrClFNO
Molecular Weight330.58 g/mol
Exact Mass328.96
IUPAC Name2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CNc1ccc(Cl)cc1Br
InChIInChI=1S/C13H10BrClFNO/c14-11-6-9(15)1-3-12(11)17-7-8-5-10(16)2-4-13(8)18/h1-6,17-18H,7H2
InChIKeyYOXSMTGFWIEXMB-UHFFFAOYSA-N
XLogP4.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.58
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol 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-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 81270505
6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol
CID 81262520
N-[(2-bromo-4-fluorophenyl)methyl]-4-chloro-2-fluoroaniline
CID 63491887
N-[(2-bromo-5-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381942
4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol
CID 103411754
2-[[(5-bromo-2-chloro-3-pyridinyl)amino]methyl]-4-fluorophenol
CID 114051995
2-[(2-bromo-4-chloroanilino)methyl]-3-chlorophenol
CID 114318253
2-[(5-bromo-2-methylanilino)methyl]-4-fluorophenol
CID 103947747
2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol
CID 107694554
N-[(2-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline
CID 28574347
2,4-dibromo-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 63492584
2-bromo-5-chloro-N-[(2,5-difluorophenyl)methyl]-4-methylaniline
CID 104722778

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol?
The IUPAC name of 2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol (CID 107694491) is 2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol.
What is the SMILES notation for 2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol?
The canonical SMILES for 2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol is Oc1ccc(F)cc1CNc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol?
The InChIKey is YOXSMTGFWIEXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNO/c14-11-6-9(15)1-3-12(11)17-7-8-5-10(16)2-4-13(8)18/h1-6,17-18H,7H2.
What are the key properties of 2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol?
2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol has a molecular weight of 330.58 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol is sourced from PubChem (CID 107694491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).