[2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol

C14H11BrFNO4 — CID 115956391

IUPAC[2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol
SMILESO=[N+]([O-])c1ccc(COc2c(F)cccc2CO)c(Br)c1
InChIInChI=1S/C14H11BrFNO4/c15-12-6-11(17(19)20)5-4-10(12)8-21-14-9(7-18)2-1-3-13(14)16/h1-6,18H,7-8H2
InChIKeyQEQAJSXYGUHNLT-UHFFFAOYSA-N
MW356.15 g/mol
LogP3.57
Rot. Bonds5

About [2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol

[2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol (PubChem CID 115956391) has the molecular formula C14H11BrFNO4 and a molecular weight of 356.15 g/mol. Its IUPAC name is [2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol.

Molecular Properties

Compound Name[2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol
PubChem CID115956391
Molecular FormulaC14H11BrFNO4
Molecular Weight356.15 g/mol
Exact Mass354.99
IUPAC Name[2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol
SMILESO=[N+]([O-])c1ccc(COc2c(F)cccc2CO)c(Br)c1
InChIInChI=1S/C14H11BrFNO4/c15-12-6-11(17(19)20)5-4-10(12)8-21-14-9(7-18)2-1-3-13(14)16/h1-6,18H,7-8H2
InChIKeyQEQAJSXYGUHNLT-UHFFFAOYSA-N
XLogP3.57
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.15
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol 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

1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene
CID 115956850
[2-[(4-bromo-2-fluorophenyl)methoxy]-3-fluorophenyl]methanol
CID 112613188
2-[2-[(2-bromo-4-nitrophenyl)methoxy]phenyl]ethanol
CID 107713238
[3-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanol
CID 61391476
1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene
CID 115956803
1-[(2-bromo-4-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 103432348
2-bromo-1-[(2,6-difluorophenoxy)methyl]-4-fluorobenzene
CID 113220141
2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene
CID 64764344
[2-[(2-bromo-4-fluorophenyl)methoxy]-3-methylphenyl]methanol
CID 112612374
2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene
CID 107699082
2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene
CID 64764185
1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene
CID 115956808

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol?
The IUPAC name of [2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol (CID 115956391) is [2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol.
What is the SMILES notation for [2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol?
The canonical SMILES for [2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol is O=[N+]([O-])c1ccc(COc2c(F)cccc2CO)c(Br)c1.
What is the InChIKey of [2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol?
The InChIKey is QEQAJSXYGUHNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO4/c15-12-6-11(17(19)20)5-4-10(12)8-21-14-9(7-18)2-1-3-13(14)16/h1-6,18H,7-8H2.
What are the key properties of [2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol?
[2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol has a molecular weight of 356.15 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol is sourced from PubChem (CID 115956391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).