2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene

C8H6BrF2NO3 — CID 155920723

IUPAC2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OCC(F)F)cc1Br
InChIInChI=1S/C8H6BrF2NO3/c9-6-3-5(15-4-8(10)11)1-2-7(6)12(13)14/h1-3,8H,4H2
InChIKeyZQQTWSNVEDOHQK-UHFFFAOYSA-N
MW282.04 g/mol
LogP3.00
Rot. Bonds4

About 2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene

2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene (PubChem CID 155920723) has the molecular formula C8H6BrF2NO3 and a molecular weight of 282.04 g/mol. Its IUPAC name is 2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene.

Molecular Properties

Compound Name2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene
PubChem CID155920723
Molecular FormulaC8H6BrF2NO3
Molecular Weight282.04 g/mol
Exact Mass280.95
IUPAC Name2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OCC(F)F)cc1Br
InChIInChI=1S/C8H6BrF2NO3/c9-6-3-5(15-4-8(10)11)1-2-7(6)12(13)14/h1-3,8H,4H2
InChIKeyZQQTWSNVEDOHQK-UHFFFAOYSA-N
XLogP3.00
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.04
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(2,2-difluoroethoxy)-2-fluorobenzene
CID 65203003
2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene
CID 91878897
4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene
CID 64757700
2-(3,4-dinitrophenoxy)acetic acid
CID 14373082
5-(2-methylpropoxy)-2-nitrobenzaldehyde
CID 21469084
1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene
CID 118813557
1-amino-2-(3-methyl-4-nitrophenoxy)ethanol
CID 69436741
2-(2,2-difluoroethoxy)-3-nitropyridine
CID 58413333
3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 69454112
1-bromo-2,4,5-trinitrobenzene
CID 13333986
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
4-(2-cyclopropyloxyethoxy)-2-fluoro-1-nitrobenzene
CID 176909165

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene?
The IUPAC name of 2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene (CID 155920723) is 2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene.
What is the SMILES notation for 2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene?
The canonical SMILES for 2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene is O=[N+]([O-])c1ccc(OCC(F)F)cc1Br.
What is the InChIKey of 2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene?
The InChIKey is ZQQTWSNVEDOHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO3/c9-6-3-5(15-4-8(10)11)1-2-7(6)12(13)14/h1-3,8H,4H2.
What are the key properties of 2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene?
2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene has a molecular weight of 282.04 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene is sourced from PubChem (CID 155920723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).