1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene

C14H17BrFNO3 — CID 66343915

IUPAC1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene
SMILESCCC1(CC)C(Br)CC1Oc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrFNO3/c1-3-14(4-2)12(15)8-13(14)20-11-6-5-9(16)7-10(11)17(18)19/h5-7,12-13H,3-4,8H2,1-2H3
InChIKeyQLGSKHNUMMBMOX-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.45
Rot. Bonds5

About 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene

1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene (PubChem CID 66343915) has the molecular formula C14H17BrFNO3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene
PubChem CID66343915
Molecular FormulaC14H17BrFNO3
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Name1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene
SMILESCCC1(CC)C(Br)CC1Oc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrFNO3/c1-3-14(4-2)12(15)8-13(14)20-11-6-5-9(16)7-10(11)17(18)19/h5-7,12-13H,3-4,8H2,1-2H3
InChIKeyQLGSKHNUMMBMOX-UHFFFAOYSA-N
XLogP4.45
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.45
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-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene
CID 66344134
1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene
CID 66344721
2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene
CID 66344119
2,2-diethyl-3-(5-fluoro-2-nitrophenoxy)cyclobutan-1-ol
CID 66367092
2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343389
3-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine
CID 66350692
2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
CID 66344524
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene
CID 66344863
5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene
CID 79842293
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine
CID 103484351
1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-ethylbenzene
CID 66344287
1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylbenzene
CID 66345059

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene?
The IUPAC name of 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene (CID 66343915) is 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene.
What is the SMILES notation for 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene?
The canonical SMILES for 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene is CCC1(CC)C(Br)CC1Oc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene?
The InChIKey is QLGSKHNUMMBMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO3/c1-3-14(4-2)12(15)8-13(14)20-11-6-5-9(16)7-10(11)17(18)19/h5-7,12-13H,3-4,8H2,1-2H3.
What are the key properties of 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene?
1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene has a molecular weight of 346.20 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene is sourced from PubChem (CID 66343915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).