2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene

C14H10Br2FNO3 — CID 107699082

IUPAC2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(COc2ccc(F)cc2CBr)c(Br)c1
InChIInChI=1S/C14H10Br2FNO3/c15-7-10-5-11(17)2-4-14(10)21-8-9-1-3-12(18(19)20)6-13(9)16/h1-6H,7-8H2
InChIKeyZAZDYEVHTUYHTK-UHFFFAOYSA-N
MW419.04 g/mol
LogP4.97
Rot. Bonds5

About 2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene

2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene (PubChem CID 107699082) has the molecular formula C14H10Br2FNO3 and a molecular weight of 419.04 g/mol. Its IUPAC name is 2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene.

Molecular Properties

Compound Name2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene
PubChem CID107699082
Molecular FormulaC14H10Br2FNO3
Molecular Weight419.04 g/mol
Exact Mass416.90
IUPAC Name2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(COc2ccc(F)cc2CBr)c(Br)c1
InChIInChI=1S/C14H10Br2FNO3/c15-7-10-5-11(17)2-4-14(10)21-8-9-1-3-12(18(19)20)6-13(9)16/h1-6H,7-8H2
InChIKeyZAZDYEVHTUYHTK-UHFFFAOYSA-N
XLogP4.97
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.04
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene
CID 105404309
1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 107088275
4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene
CID 63534879
2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene
CID 64764344
2-[2-[(2-bromo-4-nitrophenyl)methoxy]phenyl]ethanol
CID 107713238
1-[(2-bromo-4-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 103432348
1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene
CID 115956850
1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene
CID 106864563
2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene
CID 107089361
1-[(2-bromo-4-fluorophenyl)methoxy]-4-methoxy-2-nitrobenzene
CID 42103728
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-1-fluorobenzene
CID 103038468

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene?
The IUPAC name of 2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene (CID 107699082) is 2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene.
What is the SMILES notation for 2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene?
The canonical SMILES for 2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(COc2ccc(F)cc2CBr)c(Br)c1.
What is the InChIKey of 2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene?
The InChIKey is ZAZDYEVHTUYHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2FNO3/c15-7-10-5-11(17)2-4-14(10)21-8-9-1-3-12(18(19)20)6-13(9)16/h1-6H,7-8H2.
What are the key properties of 2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene?
2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene has a molecular weight of 419.04 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene is sourced from PubChem (CID 107699082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).