2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol

C15H15BrFNO — CID 112607112

IUPAC2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol
SMILESCc1cc(C)c(NCc2cccc(F)c2O)c(Br)c1
InChIInChI=1S/C15H15BrFNO/c1-9-6-10(2)14(12(16)7-9)18-8-11-4-3-5-13(17)15(11)19/h3-7,18-19H,8H2,1-2H3
InChIKeyVRJANQULQIJPPN-UHFFFAOYSA-N
MW324.19 g/mol
LogP4.52
Rot. Bonds3

About 2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol

2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol (PubChem CID 112607112) has the molecular formula C15H15BrFNO and a molecular weight of 324.19 g/mol. Its IUPAC name is 2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol
PubChem CID112607112
Molecular FormulaC15H15BrFNO
Molecular Weight324.19 g/mol
Exact Mass323.03
IUPAC Name2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol
SMILESCc1cc(C)c(NCc2cccc(F)c2O)c(Br)c1
InChIInChI=1S/C15H15BrFNO/c1-9-6-10(2)14(12(16)7-9)18-8-11-4-3-5-13(17)15(11)19/h3-7,18-19H,8H2,1-2H3
InChIKeyVRJANQULQIJPPN-UHFFFAOYSA-N
XLogP4.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 54.52
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-4,6-dimethylanilino)methyl]-6-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-fluoro-6-[(5-fluoro-2-methylanilino)methyl]phenol
CID 112606277
4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol
CID 28984202
2-bromo-N-[(4-bromothiophen-3-yl)methyl]-4,6-dimethylaniline
CID 112739667
2-bromo-6-[(2-fluoro-5-methylanilino)methyl]phenol
CID 61390509
N-[(2-bromo-5-chlorophenyl)methyl]-2,4,6-trimethylaniline
CID 66159560
2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol
CID 60944433
N-[(2,3-dimethylphenyl)methyl]-2,4,6-trimethylaniline
CID 55191577
2,6-dibromo-N-[(2-bromo-5-chlorophenyl)methyl]-4-methylaniline
CID 66161248
4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorophenol
CID 107685346
2-[(2-bromophenyl)methylamino]-4,6-dimethylphenol
CID 135038178
2-fluoro-6-[[(4-methylthiophen-3-yl)methylamino]methyl]phenol
CID 112607074
2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol
CID 107610553

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol?
The IUPAC name of 2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol (CID 112607112) is 2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol.
What is the SMILES notation for 2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol?
The canonical SMILES for 2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol is Cc1cc(C)c(NCc2cccc(F)c2O)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol?
The InChIKey is VRJANQULQIJPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO/c1-9-6-10(2)14(12(16)7-9)18-8-11-4-3-5-13(17)15(11)19/h3-7,18-19H,8H2,1-2H3.
What are the key properties of 2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol?
2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol has a molecular weight of 324.19 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol is sourced from PubChem (CID 112607112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).