2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol

C13H16FNO4 — CID 104832502

IUPAC2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol
SMILESCCC1(C)C(O)CC1Oc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16FNO4/c1-3-13(2)10(16)7-11(13)19-12-8(14)5-4-6-9(12)15(17)18/h4-6,10-11,16H,3,7H2,1-2H3
InChIKeyAHLDYKPEDZVNRP-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.66
Rot. Bonds4

About 2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol

2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol (PubChem CID 104832502) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol.

Molecular Properties

Compound Name2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol
PubChem CID104832502
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol
SMILESCCC1(C)C(O)CC1Oc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16FNO4/c1-3-13(2)10(16)7-11(13)19-12-8(14)5-4-6-9(12)15(17)18/h4-6,10-11,16H,3,7H2,1-2H3
InChIKeyAHLDYKPEDZVNRP-UHFFFAOYSA-N
XLogP2.66
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.66
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

3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol
CID 104832503
3-(2-bromo-6-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 81499335
3-bromo-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
CID 104832519
2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1-chloro-3-fluorobenzene
CID 83053697
3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
CID 104832520
3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol
CID 103589559
2-ethyl-3-(3-fluoro-4-methylphenoxy)-2-methylcyclobutan-1-ol
CID 107171617
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene
CID 114418254
2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
CID 66344736
3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol
CID 107719154
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol
CID 66345836
3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol
CID 111457115

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol?
The IUPAC name of 2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol (CID 104832502) is 2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol.
What is the SMILES notation for 2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol?
The canonical SMILES for 2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol is CCC1(C)C(O)CC1Oc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol?
The InChIKey is AHLDYKPEDZVNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-3-13(2)10(16)7-11(13)19-12-8(14)5-4-6-9(12)15(17)18/h4-6,10-11,16H,3,7H2,1-2H3.
What are the key properties of 2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol?
2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol has a molecular weight of 269.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol is sourced from PubChem (CID 104832502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).