3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane

C14H15BrCl2O — CID 66345993

IUPAC3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane
SMILESClc1ccc(OC2CC(Br)C23CCCC3)cc1Cl
InChIInChI=1S/C14H15BrCl2O/c15-12-8-13(14(12)5-1-2-6-14)18-9-3-4-10(16)11(17)7-9/h3-4,7,12-13H,1-2,5-6,8H2
InChIKeyRNBYSCHJKMTDCP-UHFFFAOYSA-N
MW350.08 g/mol
LogP5.47
Rot. Bonds2

About 3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane

3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane (PubChem CID 66345993) has the molecular formula C14H15BrCl2O and a molecular weight of 350.08 g/mol. Its IUPAC name is 3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane
PubChem CID66345993
Molecular FormulaC14H15BrCl2O
Molecular Weight350.08 g/mol
Exact Mass347.97
IUPAC Name3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane
SMILESClc1ccc(OC2CC(Br)C23CCCC3)cc1Cl
InChIInChI=1S/C14H15BrCl2O/c15-12-8-13(14(12)5-1-2-6-14)18-9-3-4-10(16)11(17)7-9/h3-4,7,12-13H,1-2,5-6,8H2
InChIKeyRNBYSCHJKMTDCP-UHFFFAOYSA-N
XLogP5.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.08
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane?
The IUPAC name of 3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane (CID 66345993) is 3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane.
What is the SMILES notation for 3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane?
The canonical SMILES for 3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane is Clc1ccc(OC2CC(Br)C23CCCC3)cc1Cl.
What is the InChIKey of 3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane?
The InChIKey is RNBYSCHJKMTDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrCl2O/c15-12-8-13(14(12)5-1-2-6-14)18-9-3-4-10(16)11(17)7-9/h3-4,7,12-13H,1-2,5-6,8H2.
What are the key properties of 3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane?
3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane has a molecular weight of 350.08 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane is sourced from PubChem (CID 66345993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).