3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol

C12H13BrFNO4 — CID 66345836

IUPAC3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1Oc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrFNO4/c1-12(2)9(16)5-10(12)19-11-7(13)3-6(14)4-8(11)15(17)18/h3-4,9-10,16H,5H2,1-2H3
InChIKeyILLNHXDCYPHICJ-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.03
Rot. Bonds3

About 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol

3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol (PubChem CID 66345836) has the molecular formula C12H13BrFNO4 and a molecular weight of 334.14 g/mol. Its IUPAC name is 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol
PubChem CID66345836
Molecular FormulaC12H13BrFNO4
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Name3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1Oc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrFNO4/c1-12(2)9(16)5-10(12)19-11-7(13)3-6(14)4-8(11)15(17)18/h3-4,9-10,16H,5H2,1-2H3
InChIKeyILLNHXDCYPHICJ-UHFFFAOYSA-N
XLogP3.03
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene
CID 66344721
3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol
CID 104832503
3-(2-bromo-4-fluoro-6-nitrophenoxy)cyclobutan-1-amine
CID 66357869
3-(2-bromo-4-fluoro-6-nitrophenoxy)cyclopentan-1-one
CID 79642871
1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene
CID 113439706
2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol
CID 104832502
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylpropan-1-ol
CID 113343635
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622272
ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate
CID 43092999
4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid
CID 77074661
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-cyclopentylpropan-2-ol
CID 103160498

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol (CID 66345836) is 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol is CC1(C)C(O)CC1Oc1c(Br)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol?
The InChIKey is ILLNHXDCYPHICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4/c1-12(2)9(16)5-10(12)19-11-7(13)3-6(14)4-8(11)15(17)18/h3-4,9-10,16H,5H2,1-2H3.
What are the key properties of 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol?
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol has a molecular weight of 334.14 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 66345836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).