3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane

C17H22BrClO — CID 66343727

IUPAC3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane
SMILESClc1ccc(COC2CC(Br)C23CCCCCC3)cc1
InChIInChI=1S/C17H22BrClO/c18-15-11-16(17(15)9-3-1-2-4-10-17)20-12-13-5-7-14(19)8-6-13/h5-8,15-16H,1-4,9-12H2
InChIKeyJPDRFHJGGXQFNE-UHFFFAOYSA-N
MW357.72 g/mol
LogP5.73
Rot. Bonds3

About 3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane

3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane (PubChem CID 66343727) has the molecular formula C17H22BrClO and a molecular weight of 357.72 g/mol. Its IUPAC name is 3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane.

Molecular Properties

Compound Name3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane
PubChem CID66343727
Molecular FormulaC17H22BrClO
Molecular Weight357.72 g/mol
Exact Mass356.05
IUPAC Name3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane
SMILESClc1ccc(COC2CC(Br)C23CCCCCC3)cc1
InChIInChI=1S/C17H22BrClO/c18-15-11-16(17(15)9-3-1-2-4-10-17)20-12-13-5-7-14(19)8-6-13/h5-8,15-16H,1-4,9-12H2
InChIKeyJPDRFHJGGXQFNE-UHFFFAOYSA-N
XLogP5.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.72
LogP ≤ 55.73
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-[(4-chlorophenyl)methoxy]spiro[3.6]decane?
The IUPAC name of 3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane (CID 66343727) is 3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane.
What is the SMILES notation for 3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane?
The canonical SMILES for 3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane is Clc1ccc(COC2CC(Br)C23CCCCCC3)cc1.
What is the InChIKey of 3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane?
The InChIKey is JPDRFHJGGXQFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClO/c18-15-11-16(17(15)9-3-1-2-4-10-17)20-12-13-5-7-14(19)8-6-13/h5-8,15-16H,1-4,9-12H2.
What are the key properties of 3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane?
3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane has a molecular weight of 357.72 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane is sourced from PubChem (CID 66343727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).