1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane

C17H22BrClO — CID 66345790

IUPAC1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane
SMILESCc1cc(Br)ccc1OC1CC(Cl)C12CCCCCC2
InChIInChI=1S/C17H22BrClO/c1-12-10-13(18)6-7-14(12)20-16-11-15(19)17(16)8-4-2-3-5-9-17/h6-7,10,15-16H,2-5,8-9,11H2,1H3
InChIKeyPFJFFGWKTDFGOK-UHFFFAOYSA-N
MW357.72 g/mol
LogP5.86
Rot. Bonds2

About 1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane

1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane (PubChem CID 66345790) has the molecular formula C17H22BrClO and a molecular weight of 357.72 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane
PubChem CID66345790
Molecular FormulaC17H22BrClO
Molecular Weight357.72 g/mol
Exact Mass356.05
IUPAC Name1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane
SMILESCc1cc(Br)ccc1OC1CC(Cl)C12CCCCCC2
InChIInChI=1S/C17H22BrClO/c1-12-10-13(18)6-7-14(12)20-16-11-15(19)17(16)8-4-2-3-5-9-17/h6-7,10,15-16H,2-5,8-9,11H2,1H3
InChIKeyPFJFFGWKTDFGOK-UHFFFAOYSA-N
XLogP5.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.72
LogP ≤ 55.86
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 1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane?
The IUPAC name of 1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane (CID 66345790) is 1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane.
What is the SMILES notation for 1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane?
The canonical SMILES for 1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane is Cc1cc(Br)ccc1OC1CC(Cl)C12CCCCCC2.
What is the InChIKey of 1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane?
The InChIKey is PFJFFGWKTDFGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClO/c1-12-10-13(18)6-7-14(12)20-16-11-15(19)17(16)8-4-2-3-5-9-17/h6-7,10,15-16H,2-5,8-9,11H2,1H3.
What are the key properties of 1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane?
1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane has a molecular weight of 357.72 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane is sourced from PubChem (CID 66345790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).