9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane

C16H20BrClO2 — CID 79894152

IUPAC9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane
SMILESClCc1cc(Br)ccc1OC1CCOC2(CCCC2)C1
InChIInChI=1S/C16H20BrClO2/c17-13-3-4-15(12(9-13)11-18)20-14-5-8-19-16(10-14)6-1-2-7-16/h3-4,9,14H,1-2,5-8,10-11H2
InChIKeyKLWFVNLIMCCQOA-UHFFFAOYSA-N
MW359.69 g/mol
LogP5.06
Rot. Bonds3

About 9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane

9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane (PubChem CID 79894152) has the molecular formula C16H20BrClO2 and a molecular weight of 359.69 g/mol. Its IUPAC name is 9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane.

Molecular Properties

Compound Name9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane
PubChem CID79894152
Molecular FormulaC16H20BrClO2
Molecular Weight359.69 g/mol
Exact Mass358.03
IUPAC Name9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane
SMILESClCc1cc(Br)ccc1OC1CCOC2(CCCC2)C1
InChIInChI=1S/C16H20BrClO2/c17-13-3-4-15(12(9-13)11-18)20-14-5-8-19-16(10-14)6-1-2-7-16/h3-4,9,14H,1-2,5-8,10-11H2
InChIKeyKLWFVNLIMCCQOA-UHFFFAOYSA-N
XLogP5.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.69
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane
CID 79900246
9-[2-(chloromethyl)-4-methoxyphenoxy]-6-oxaspiro[4.5]decane
CID 79899956
4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane
CID 79906041
9-(5-bromo-2-methylphenoxy)-6-oxaspiro[4.5]decane
CID 107284316
8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane
CID 79899966
[5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
CID 79899567
4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane
CID 79900248
5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 79905392
9-(2-bromophenoxy)-6-oxaspiro[4.5]decane
CID 79905452
9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane
CID 79894468
1-[5-fluoro-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-N-methylmethanamine
CID 107695140
2-[5-chloro-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]ethanamine
CID 79908194

Frequently Asked Questions

What is the IUPAC name of 9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane?
The IUPAC name of 9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane (CID 79894152) is 9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane.
What is the SMILES notation for 9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane?
The canonical SMILES for 9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane is ClCc1cc(Br)ccc1OC1CCOC2(CCCC2)C1.
What is the InChIKey of 9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane?
The InChIKey is KLWFVNLIMCCQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClO2/c17-13-3-4-15(12(9-13)11-18)20-14-5-8-19-16(10-14)6-1-2-7-16/h3-4,9,14H,1-2,5-8,10-11H2.
What are the key properties of 9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane?
9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane has a molecular weight of 359.69 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane is sourced from PubChem (CID 79894152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).