1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene

C14H16Br2FNO3 — CID 66344721

IUPAC1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene
SMILESCCC1(CC)C(Br)CC1Oc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16Br2FNO3/c1-3-14(4-2)11(16)7-12(14)21-13-9(15)5-8(17)6-10(13)18(19)20/h5-6,11-12H,3-4,7H2,1-2H3
InChIKeyMBKGEXOXBYVVTQ-UHFFFAOYSA-N
MW425.09 g/mol
LogP5.22
Rot. Bonds5

About 1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene

1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene (PubChem CID 66344721) has the molecular formula C14H16Br2FNO3 and a molecular weight of 425.09 g/mol. Its IUPAC name is 1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene
PubChem CID66344721
Molecular FormulaC14H16Br2FNO3
Molecular Weight425.09 g/mol
Exact Mass422.95
IUPAC Name1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene
SMILESCCC1(CC)C(Br)CC1Oc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16Br2FNO3/c1-3-14(4-2)11(16)7-12(14)21-13-9(15)5-8(17)6-10(13)18(19)20/h5-6,11-12H,3-4,7H2,1-2H3
InChIKeyMBKGEXOXBYVVTQ-UHFFFAOYSA-N
XLogP5.22
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.09
LogP ≤ 55.22
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

1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene
CID 66343915
5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene
CID 79842293
2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
CID 66344524
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol
CID 66345836
4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene
CID 66344134
3-(2-bromo-4-fluoro-6-nitrophenoxy)cyclobutan-1-amine
CID 66357869
2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene
CID 66344119
1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene
CID 113439706
3-(2-bromo-4-fluoro-6-nitrophenoxy)cyclopentan-1-one
CID 79642871
2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
CID 66344736
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine
CID 103484351
2,2-diethyl-3-(5-fluoro-2-nitrophenoxy)cyclobutan-1-ol
CID 66367092

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene?
The IUPAC name of 1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene (CID 66344721) is 1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene.
What is the SMILES notation for 1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene?
The canonical SMILES for 1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene is CCC1(CC)C(Br)CC1Oc1c(Br)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene?
The InChIKey is MBKGEXOXBYVVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2FNO3/c1-3-14(4-2)11(16)7-12(14)21-13-9(15)5-8(17)6-10(13)18(19)20/h5-6,11-12H,3-4,7H2,1-2H3.
What are the key properties of 1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene?
1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene has a molecular weight of 425.09 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene is sourced from PubChem (CID 66344721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).