4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene

C10H9BrFNO3 — CID 66344105

IUPAC4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OC2CC(Br)C2)cc1F
InChIInChI=1S/C10H9BrFNO3/c11-6-3-8(4-6)16-7-1-2-10(13(14)15)9(12)5-7/h1-2,5-6,8H,3-4H2
InChIKeyKFLLLDBVBGFBPJ-UHFFFAOYSA-N
MW290.09 g/mol
LogP3.04
Rot. Bonds3

About 4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene

4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene (PubChem CID 66344105) has the molecular formula C10H9BrFNO3 and a molecular weight of 290.09 g/mol. Its IUPAC name is 4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene.

Molecular Properties

Compound Name4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene
PubChem CID66344105
Molecular FormulaC10H9BrFNO3
Molecular Weight290.09 g/mol
Exact Mass288.97
IUPAC Name4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OC2CC(Br)C2)cc1F
InChIInChI=1S/C10H9BrFNO3/c11-6-3-8(4-6)16-7-1-2-10(13(14)15)9(12)5-7/h1-2,5-6,8H,3-4H2
InChIKeyKFLLLDBVBGFBPJ-UHFFFAOYSA-N
XLogP3.04
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.09
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene
CID 66343559
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CID 66343806
1-(3-bromocyclobutyl)oxy-4-methoxy-2-nitrobenzene
CID 66344436
4-(2-cyclopropyloxyethoxy)-2-fluoro-1-nitrobenzene
CID 176909165
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CID 66343285
4-cyclohex-2-en-1-yloxy-2-fluoro-1-nitrobenzene
CID 115618739
3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79646715
5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline
CID 106752104
(1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane
CID 68939464
1-cyclopropyl-2-(3-fluoro-4-nitrophenoxy)ethanone
CID 63904794
tert-butyl-(3-fluoro-4-nitrophenoxy)-dimethylsilane
CID 90435244

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene?
The IUPAC name of 4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene (CID 66344105) is 4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene.
What is the SMILES notation for 4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene?
The canonical SMILES for 4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene is O=[N+]([O-])c1ccc(OC2CC(Br)C2)cc1F.
What is the InChIKey of 4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene?
The InChIKey is KFLLLDBVBGFBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO3/c11-6-3-8(4-6)16-7-1-2-10(13(14)15)9(12)5-7/h1-2,5-6,8H,3-4H2.
What are the key properties of 4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene?
4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene has a molecular weight of 290.09 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene is sourced from PubChem (CID 66344105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).