1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene

C7H3BrF3NO3 — CID 118813557

IUPAC1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Br)c(F)c1OC(F)F
InChIInChI=1S/C7H3BrF3NO3/c8-3-1-2-4(12(13)14)6(5(3)9)15-7(10)11/h1-2,7H
InChIKeyVHKULBKJDCJKEJ-UHFFFAOYSA-N
MW286.00 g/mol
LogP3.10
Rot. Bonds3

About 1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene

1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene (PubChem CID 118813557) has the molecular formula C7H3BrF3NO3 and a molecular weight of 286.00 g/mol. Its IUPAC name is 1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene
PubChem CID118813557
Molecular FormulaC7H3BrF3NO3
Molecular Weight286.00 g/mol
Exact Mass284.92
IUPAC Name1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Br)c(F)c1OC(F)F
InChIInChI=1S/C7H3BrF3NO3/c8-3-1-2-4(12(13)14)6(5(3)9)15-7(10)11/h1-2,7H
InChIKeyVHKULBKJDCJKEJ-UHFFFAOYSA-N
XLogP3.10
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.00
LogP ≤ 53.10
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

3-bromo-2-(difluoromethoxy)-1-fluoro-4-nitrobenzene
CID 118836001
1-bromo-2-(difluoromethoxy)-4-fluoro-3-nitrobenzene
CID 118841609
methyl 2-[3-bromo-2-(difluoromethoxy)-6-nitrophenyl]acetate
CID 171014212
4-bromo-2-(difluoromethoxy)-3-fluorophenol
CID 118834241
1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene
CID 118802196
4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline
CID 156905294
1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene
CID 118819105
2-[3-(bromomethyl)-2-(difluoromethoxy)-6-nitrophenyl]acetic acid
CID 171024912
3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid
CID 171025020
6-bromo-2-fluoro-3-nitrobenzenethiol
CID 130730617
4-bromo-3-(difluoromethoxy)-2-nitropyridine
CID 118845417
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene?
The IUPAC name of 1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene (CID 118813557) is 1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene.
What is the SMILES notation for 1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene?
The canonical SMILES for 1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene is O=[N+]([O-])c1ccc(Br)c(F)c1OC(F)F.
What is the InChIKey of 1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene?
The InChIKey is VHKULBKJDCJKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF3NO3/c8-3-1-2-4(12(13)14)6(5(3)9)15-7(10)11/h1-2,7H.
What are the key properties of 1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene?
1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene has a molecular weight of 286.00 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene is sourced from PubChem (CID 118813557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).