3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane

C18H25BrO — CID 66345048

IUPAC3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane
SMILESCC(C)(C)c1ccc(OC2CC(Br)C23CCCC3)cc1
InChIInChI=1S/C18H25BrO/c1-17(2,3)13-6-8-14(9-7-13)20-16-12-15(19)18(16)10-4-5-11-18/h6-9,15-16H,4-5,10-12H2,1-3H3
InChIKeyCKGCRDPRARPISI-UHFFFAOYSA-N
MW337.30 g/mol
LogP5.46
Rot. Bonds2

About 3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane

3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane (PubChem CID 66345048) has the molecular formula C18H25BrO and a molecular weight of 337.30 g/mol. Its IUPAC name is 3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane
PubChem CID66345048
Molecular FormulaC18H25BrO
Molecular Weight337.30 g/mol
Exact Mass336.11
IUPAC Name3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane
SMILESCC(C)(C)c1ccc(OC2CC(Br)C23CCCC3)cc1
InChIInChI=1S/C18H25BrO/c1-17(2,3)13-6-8-14(9-7-13)20-16-12-15(19)18(16)10-4-5-11-18/h6-9,15-16H,4-5,10-12H2,1-3H3
InChIKeyCKGCRDPRARPISI-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.30
LogP ≤ 55.46
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-(4-tert-butylphenoxy)spiro[3.4]octan-1-amine
CID 66358515
1-(4-tert-butylphenoxy)-3-chlorospiro[3.5]nonane
CID 66345050
3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane
CID 66345783
3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane
CID 83135169
3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane
CID 66345993
3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane
CID 66345253
3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane
CID 66344195
3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane
CID 66346395
3-bromo-1-(4-chloro-3-fluorophenoxy)spiro[3.5]nonane
CID 82718582
3-bromo-1-(3-fluorophenoxy)spiro[3.5]nonane
CID 66345275
3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane
CID 66345969
3-chloro-1-[4-(trifluoromethyl)phenoxy]spiro[3.4]octane
CID 66343448

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane?
The IUPAC name of 3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane (CID 66345048) is 3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane.
What is the SMILES notation for 3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane?
The canonical SMILES for 3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane is CC(C)(C)c1ccc(OC2CC(Br)C23CCCC3)cc1.
What is the InChIKey of 3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane?
The InChIKey is CKGCRDPRARPISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO/c1-17(2,3)13-6-8-14(9-7-13)20-16-12-15(19)18(16)10-4-5-11-18/h6-9,15-16H,4-5,10-12H2,1-3H3.
What are the key properties of 3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane?
3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane has a molecular weight of 337.30 g/mol, XLogP of 5.46, 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-tert-butylphenoxy)spiro[3.4]octane is sourced from PubChem (CID 66345048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).