5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene

C7H3BrF3NO2 — CID 131050884

IUPAC5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)cc(C(F)F)c1F
InChIInChI=1S/C7H3BrF3NO2/c8-3-1-4(7(10)11)6(9)5(2-3)12(13)14/h1-2,7H
InChIKeyBXCPYNHVPZSLGO-UHFFFAOYSA-N
MW270.00 g/mol
LogP3.43
Rot. Bonds2

About 5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene

5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene (PubChem CID 131050884) has the molecular formula C7H3BrF3NO2 and a molecular weight of 270.00 g/mol. Its IUPAC name is 5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene.

Molecular Properties

Compound Name5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene
PubChem CID131050884
Molecular FormulaC7H3BrF3NO2
Molecular Weight270.00 g/mol
Exact Mass268.93
IUPAC Name5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)cc(C(F)F)c1F
InChIInChI=1S/C7H3BrF3NO2/c8-3-1-4(7(10)11)6(9)5(2-3)12(13)14/h1-2,7H
InChIKeyBXCPYNHVPZSLGO-UHFFFAOYSA-N
XLogP3.43
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.00
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

5-bromo-2-(difluoromethyl)-1-fluoro-3-nitrobenzene
CID 118816368
5-bromo-2-fluoro-3-nitrophenol
CID 131137935
2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid
CID 131613589
5-bromo-2-fluoro-1-nitro-3-(trifluoromethyl)benzene
CID 21091423
1-(difluoromethyl)-2-fluoro-3-nitrobenzene
CID 46311780
5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene
CID 131166921
4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile
CID 88847883
6-bromo-2-(difluoromethyl)-3-fluoro-4-nitropyridine
CID 130109420
2,6-dibromo-3-(difluoromethyl)-5-nitropyridine
CID 118990338
4-(difluoromethyl)-2-fluoro-5-nitropyridine
CID 130096275
2-bromo-4-(difluoromethyl)-5-nitropyridine
CID 119024108
1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone
CID 131626004

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene?
The IUPAC name of 5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene (CID 131050884) is 5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene.
What is the SMILES notation for 5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene?
The canonical SMILES for 5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene is O=[N+]([O-])c1cc(Br)cc(C(F)F)c1F.
What is the InChIKey of 5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene?
The InChIKey is BXCPYNHVPZSLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF3NO2/c8-3-1-4(7(10)11)6(9)5(2-3)12(13)14/h1-2,7H.
What are the key properties of 5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene?
5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene has a molecular weight of 270.00 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene is sourced from PubChem (CID 131050884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).