2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene

C14H11BrFNO3 — CID 43443687

IUPAC2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)cc1COc1cccc(CBr)c1
InChIInChI=1S/C14H11BrFNO3/c15-8-10-2-1-3-13(6-10)20-9-11-7-12(16)4-5-14(11)17(18)19/h1-7H,8-9H2
InChIKeyUZXOANPJVKEARL-UHFFFAOYSA-N
MW340.15 g/mol
LogP4.21
Rot. Bonds5

About 2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene

2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene (PubChem CID 43443687) has the molecular formula C14H11BrFNO3 and a molecular weight of 340.15 g/mol. Its IUPAC name is 2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene.

Molecular Properties

Compound Name2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene
PubChem CID43443687
Molecular FormulaC14H11BrFNO3
Molecular Weight340.15 g/mol
Exact Mass338.99
IUPAC Name2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)cc1COc1cccc(CBr)c1
InChIInChI=1S/C14H11BrFNO3/c15-8-10-2-1-3-13(6-10)20-9-11-7-12(16)4-5-14(11)17(18)19/h1-7H,8-9H2
InChIKeyUZXOANPJVKEARL-UHFFFAOYSA-N
XLogP4.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 54.21
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

1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene
CID 115956803
1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene
CID 43509493
(1S)-1-[3-[(5-fluoro-2-nitrophenyl)methoxy]phenyl]ethanamine
CID 63367201
2-(bromomethyl)-5-[(5-fluoro-2-nitrophenyl)methoxy]pyridine
CID 79800306
4-[(5-fluoro-2-nitrophenyl)methoxy]phenol
CID 43443691
2-(bromomethyl)-1-chloro-3-[(5-fluoro-2-nitrophenyl)methoxy]benzene
CID 114320904
2-bromo-5-[(5-fluoro-2-nitrophenyl)methoxy]benzaldehyde
CID 81497136
1-[4-[(5-fluoro-2-nitrophenyl)methoxy]phenyl]-N-methylmethanamine
CID 60878936
4-fluoro-2-[(2-iodophenoxy)methyl]-1-nitrobenzene
CID 47230967
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017
2-[[2-(chloromethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene
CID 43443680
1-fluoro-3-[(4-nitrophenyl)methoxy]benzene
CID 22137955

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene?
The IUPAC name of 2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene (CID 43443687) is 2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene.
What is the SMILES notation for 2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene?
The canonical SMILES for 2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene is O=[N+]([O-])c1ccc(F)cc1COc1cccc(CBr)c1.
What is the InChIKey of 2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene?
The InChIKey is UZXOANPJVKEARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3/c15-8-10-2-1-3-13(6-10)20-9-11-7-12(16)4-5-14(11)17(18)19/h1-7H,8-9H2.
What are the key properties of 2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene?
2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene has a molecular weight of 340.15 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene is sourced from PubChem (CID 43443687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).