4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol

C14H13BrFNO2 — CID 54893715

IUPAC4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol
SMILESOc1ccc(CNCc2cc(F)ccc2Br)cc1O
InChIInChI=1S/C14H13BrFNO2/c15-12-3-2-11(16)6-10(12)8-17-7-9-1-4-13(18)14(19)5-9/h1-6,17-19H,7-8H2
InChIKeyWEZFBUOVMNPKJP-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.29
Rot. Bonds4

About 4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol

4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol (PubChem CID 54893715) has the molecular formula C14H13BrFNO2 and a molecular weight of 326.17 g/mol. Its IUPAC name is 4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol
PubChem CID54893715
Molecular FormulaC14H13BrFNO2
Molecular Weight326.17 g/mol
Exact Mass325.01
IUPAC Name4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol
SMILESOc1ccc(CNCc2cc(F)ccc2Br)cc1O
InChIInChI=1S/C14H13BrFNO2/c15-12-3-2-11(16)6-10(12)8-17-7-9-1-4-13(18)14(19)5-9/h1-6,17-19H,7-8H2
InChIKeyWEZFBUOVMNPKJP-UHFFFAOYSA-N
XLogP3.29
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol 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

N-[(2-bromo-5-fluorophenyl)methyl]-1-(3,5-difluorophenyl)methanamine
CID 115767644
2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol
CID 63324433
1-(3-bromo-5-fluorophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanamine
CID 79710689
1-(3-bromo-4-fluorophenyl)-N-[(2,5-difluorophenyl)methyl]methanamine
CID 62049325
N-[(2-bromo-5-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 29275138
N-[(2-bromo-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 61068734
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-bromo-3-pyridinyl)methanamine
CID 113454135
(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077
N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
CID 66398559
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 60962410
2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol
CID 61016649

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol (CID 54893715) is 4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol is Oc1ccc(CNCc2cc(F)ccc2Br)cc1O.
What is the InChIKey of 4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol?
The InChIKey is WEZFBUOVMNPKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2/c15-12-3-2-11(16)6-10(12)8-17-7-9-1-4-13(18)14(19)5-9/h1-6,17-19H,7-8H2.
What are the key properties of 4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol?
4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol has a molecular weight of 326.17 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 54893715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).