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

C7H3BrF3NO2 — CID 119024136

IUPAC1-bromo-2-(difluoromethyl)-5-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)cc(Br)c1C(F)F
InChIInChI=1S/C7H3BrF3NO2/c8-4-1-3(9)2-5(12(13)14)6(4)7(10)11/h1-2,7H
InChIKeyPBINIXNVPJYFAI-UHFFFAOYSA-N
MW270.00 g/mol
LogP3.43
Rot. Bonds2

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

1-bromo-2-(difluoromethyl)-5-fluoro-3-nitrobenzene (PubChem CID 119024136) has the molecular formula C7H3BrF3NO2 and a molecular weight of 270.00 g/mol. Its IUPAC name is 1-bromo-2-(difluoromethyl)-5-fluoro-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-(difluoromethyl)-5-fluoro-3-nitrobenzene
PubChem CID119024136
Molecular FormulaC7H3BrF3NO2
Molecular Weight270.00 g/mol
Exact Mass268.93
IUPAC Name1-bromo-2-(difluoromethyl)-5-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)cc(Br)c1C(F)F
InChIInChI=1S/C7H3BrF3NO2/c8-4-1-3(9)2-5(12(13)14)6(4)7(10)11/h1-2,7H
InChIKeyPBINIXNVPJYFAI-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
2-bromo-4-fluoro-N-methyl-6-nitroaniline
CID 119017200
6-bromo-5-(difluoromethyl)-4-nitro-1H-pyridin-2-one
CID 119017611
[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]methanol
CID 130069859
5-bromo-2-(difluoromethyl)-6-fluoro-3-nitropyridine
CID 130109443
1-bromo-2,4,5-trinitrobenzene
CID 13333986
[3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid
CID 176670335
5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene
CID 131050884
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylpropan-1-ol
CID 113343635
2,5-dibromo-6-(difluoromethyl)-3-nitropyridine
CID 130098945
2,6-dichloro-3-(difluoromethyl)-4-nitropyridine
CID 119017807
4-bromo-2-(difluoromethyl)-5-nitropyridine
CID 118811909

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(difluoromethyl)-5-fluoro-3-nitrobenzene?
The IUPAC name of 1-bromo-2-(difluoromethyl)-5-fluoro-3-nitrobenzene (CID 119024136) is 1-bromo-2-(difluoromethyl)-5-fluoro-3-nitrobenzene.
What is the SMILES notation for 1-bromo-2-(difluoromethyl)-5-fluoro-3-nitrobenzene?
The canonical SMILES for 1-bromo-2-(difluoromethyl)-5-fluoro-3-nitrobenzene is O=[N+]([O-])c1cc(F)cc(Br)c1C(F)F.
What is the InChIKey of 1-bromo-2-(difluoromethyl)-5-fluoro-3-nitrobenzene?
The InChIKey is PBINIXNVPJYFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF3NO2/c8-4-1-3(9)2-5(12(13)14)6(4)7(10)11/h1-2,7H.
What are the key properties of 1-bromo-2-(difluoromethyl)-5-fluoro-3-nitrobenzene?
1-bromo-2-(difluoromethyl)-5-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 1-bromo-2-(difluoromethyl)-5-fluoro-3-nitrobenzene is sourced from PubChem (CID 119024136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).