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

C17H22BrClO — CID 66346111

IUPAC3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane
SMILESCc1cc(Cl)ccc1OC1CC(Br)C12CCCCCC2
InChIInChI=1S/C17H22BrClO/c1-12-10-13(19)6-7-14(12)20-16-11-15(18)17(16)8-4-2-3-5-9-17/h6-7,10,15-16H,2-5,8-9,11H2,1H3
InChIKeyHSASBRKXGDOLGJ-UHFFFAOYSA-N
MW357.72 g/mol
LogP5.90
Rot. Bonds2

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

3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane (PubChem CID 66346111) has the molecular formula C17H22BrClO and a molecular weight of 357.72 g/mol. Its IUPAC name is 3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane.

Molecular Properties

Compound Name3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane
PubChem CID66346111
Molecular FormulaC17H22BrClO
Molecular Weight357.72 g/mol
Exact Mass356.05
IUPAC Name3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane
SMILESCc1cc(Cl)ccc1OC1CC(Br)C12CCCCCC2
InChIInChI=1S/C17H22BrClO/c1-12-10-13(19)6-7-14(12)20-16-11-15(18)17(16)8-4-2-3-5-9-17/h6-7,10,15-16H,2-5,8-9,11H2,1H3
InChIKeyHSASBRKXGDOLGJ-UHFFFAOYSA-N
XLogP5.90
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 ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane
CID 66345459
3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane
CID 66345352
3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane
CID 66346395
3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane
CID 66344194
3-bromo-1-(2-chlorophenoxy)spiro[3.5]nonane
CID 66344838
3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane
CID 66345741
1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane
CID 66345790
3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane
CID 66345969
3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane
CID 79403190
3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane
CID 114042874
3-bromo-1-(4-chloro-3-fluorophenoxy)spiro[3.5]nonane
CID 82718582
3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane
CID 83135169

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane?
The IUPAC name of 3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane (CID 66346111) is 3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane.
What is the SMILES notation for 3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane?
The canonical SMILES for 3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane is Cc1cc(Cl)ccc1OC1CC(Br)C12CCCCCC2.
What is the InChIKey of 3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane?
The InChIKey is HSASBRKXGDOLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClO/c1-12-10-13(19)6-7-14(12)20-16-11-15(18)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 3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane?
3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane has a molecular weight of 357.72 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane is sourced from PubChem (CID 66346111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).