3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane

C14H15ClFNO3 — CID 66343285

IUPAC3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane
SMILESO=[N+]([O-])c1ccc(OC2CC(Cl)C23CCCC3)cc1F
InChIInChI=1S/C14H15ClFNO3/c15-12-8-13(14(12)5-1-2-6-14)20-9-3-4-11(17(18)19)10(16)7-9/h3-4,7,12-13H,1-2,5-6,8H2
InChIKeyHLLYHPDAQPLOGG-UHFFFAOYSA-N
MW299.73 g/mol
LogP4.05
Rot. Bonds3

About 3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane

3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane (PubChem CID 66343285) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is 3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane
PubChem CID66343285
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane
SMILESO=[N+]([O-])c1ccc(OC2CC(Cl)C23CCCC3)cc1F
InChIInChI=1S/C14H15ClFNO3/c15-12-8-13(14(12)5-1-2-6-14)20-9-3-4-11(17(18)19)10(16)7-9/h3-4,7,12-13H,1-2,5-6,8H2
InChIKeyHLLYHPDAQPLOGG-UHFFFAOYSA-N
XLogP4.05
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 54.05
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

3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
CID 104832520
3-chloro-1-(4-chloro-2-nitrophenoxy)spiro[3.4]octane
CID 66343835
1-(3-fluoro-4-nitrophenoxy)spiro[3.5]nonan-3-one
CID 66367673
1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane
CID 66344136
3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane
CID 66344932
1-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane
CID 81496445
4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene
CID 66344105
3-chloro-1-[4-(trifluoromethyl)phenoxy]spiro[3.4]octane
CID 66343448
3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane
CID 107719170
3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol
CID 66368711
3-bromo-1-(4-chloro-3-fluorophenoxy)spiro[3.5]nonane
CID 82718582
3-chloro-1-(4-methoxyphenoxy)spiro[3.4]octane
CID 66343590

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane?
The IUPAC name of 3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane (CID 66343285) is 3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane.
What is the SMILES notation for 3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane?
The canonical SMILES for 3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane is O=[N+]([O-])c1ccc(OC2CC(Cl)C23CCCC3)cc1F.
What is the InChIKey of 3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane?
The InChIKey is HLLYHPDAQPLOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c15-12-8-13(14(12)5-1-2-6-14)20-9-3-4-11(17(18)19)10(16)7-9/h3-4,7,12-13H,1-2,5-6,8H2.
What are the key properties of 3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane?
3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane has a molecular weight of 299.73 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane is sourced from PubChem (CID 66343285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).