1,1-dibromo-1-fluoro-2-nitroethane

C2H2Br2FNO2 — CID 18956719

IUPAC1,1-dibromo-1-fluoro-2-nitroethane
SMILESO=[N+]([O-])CC(F)(Br)Br
InChIInChI=1S/C2H2Br2FNO2/c3-2(4,5)1-6(7)8/h1H2
InChIKeyWKCCUOQFFSDOLW-UHFFFAOYSA-N
MW250.85 g/mol
LogP1.68
Rot. Bonds2

About 1,1-dibromo-1-fluoro-2-nitroethane

1,1-dibromo-1-fluoro-2-nitroethane (PubChem CID 18956719) has the molecular formula C2H2Br2FNO2 and a molecular weight of 250.85 g/mol. Its IUPAC name is 1,1-dibromo-1-fluoro-2-nitroethane.

Molecular Properties

Compound Name1,1-dibromo-1-fluoro-2-nitroethane
PubChem CID18956719
Molecular FormulaC2H2Br2FNO2
Molecular Weight250.85 g/mol
Exact Mass248.84
IUPAC Name1,1-dibromo-1-fluoro-2-nitroethane
SMILESO=[N+]([O-])CC(F)(Br)Br
InChIInChI=1S/C2H2Br2FNO2/c3-2(4,5)1-6(7)8/h1H2
InChIKeyWKCCUOQFFSDOLW-UHFFFAOYSA-N
XLogP1.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.85
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 13345479
2-chloro-2-fluoro-1-nitropropane
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CID 88765184
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(2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol
CID 134944064
1,1,1-trifluoro-3-nitro-2-(3,4,5-trichlorophenyl)propan-2-ol
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1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol
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2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol
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2,2,3-trinitropropane-1,1,1-triol
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[1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane
CID 175095739
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CID 166448315

Frequently Asked Questions

What is the IUPAC name of 1,1-dibromo-1-fluoro-2-nitroethane?
The IUPAC name of 1,1-dibromo-1-fluoro-2-nitroethane (CID 18956719) is 1,1-dibromo-1-fluoro-2-nitroethane.
What is the SMILES notation for 1,1-dibromo-1-fluoro-2-nitroethane?
The canonical SMILES for 1,1-dibromo-1-fluoro-2-nitroethane is O=[N+]([O-])CC(F)(Br)Br.
What is the InChIKey of 1,1-dibromo-1-fluoro-2-nitroethane?
The InChIKey is WKCCUOQFFSDOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2Br2FNO2/c3-2(4,5)1-6(7)8/h1H2.
What are the key properties of 1,1-dibromo-1-fluoro-2-nitroethane?
1,1-dibromo-1-fluoro-2-nitroethane has a molecular weight of 250.85 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-1-fluoro-2-nitroethane is sourced from PubChem (CID 18956719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).