3-(5-bromo-2-chlorophenoxy)spiro[3.4]octan-1-ol

C14H16BrClO2 — CID 66343757

IUPAC3-(5-bromo-2-chlorophenoxy)spiro[3.4]octan-1-ol
SMILESOC1CC(Oc2cc(Br)ccc2Cl)C12CCCC2
InChIInChI=1S/C14H16BrClO2/c15-9-3-4-10(16)11(7-9)18-13-8-12(17)14(13)5-1-2-6-14/h3-4,7,12-13,17H,1-2,5-6,8H2
InChIKeyDJHUZHJCMFIFTD-UHFFFAOYSA-N
MW331.64 g/mol
LogP4.17
Rot. Bonds2

About 3-(5-bromo-2-chlorophenoxy)spiro[3.4]octan-1-ol

3-(5-bromo-2-chlorophenoxy)spiro[3.4]octan-1-ol (PubChem CID 66343757) has the molecular formula C14H16BrClO2 and a molecular weight of 331.64 g/mol. Its IUPAC name is 3-(5-bromo-2-chlorophenoxy)spiro[3.4]octan-1-ol.

Molecular Properties

Compound Name3-(5-bromo-2-chlorophenoxy)spiro[3.4]octan-1-ol
PubChem CID66343757
Molecular FormulaC14H16BrClO2
Molecular Weight331.64 g/mol
Exact Mass330.00
IUPAC Name3-(5-bromo-2-chlorophenoxy)spiro[3.4]octan-1-ol
SMILESOC1CC(Oc2cc(Br)ccc2Cl)C12CCCC2
InChIInChI=1S/C14H16BrClO2/c15-9-3-4-10(16)11(7-9)18-13-8-12(17)14(13)5-1-2-6-14/h3-4,7,12-13,17H,1-2,5-6,8H2
InChIKeyDJHUZHJCMFIFTD-UHFFFAOYSA-N
XLogP4.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-chlorophenoxy)spiro[3.4]octan-1-ol?
The IUPAC name of 3-(5-bromo-2-chlorophenoxy)spiro[3.4]octan-1-ol (CID 66343757) is 3-(5-bromo-2-chlorophenoxy)spiro[3.4]octan-1-ol.
What is the SMILES notation for 3-(5-bromo-2-chlorophenoxy)spiro[3.4]octan-1-ol?
The canonical SMILES for 3-(5-bromo-2-chlorophenoxy)spiro[3.4]octan-1-ol is OC1CC(Oc2cc(Br)ccc2Cl)C12CCCC2.
What is the InChIKey of 3-(5-bromo-2-chlorophenoxy)spiro[3.4]octan-1-ol?
The InChIKey is DJHUZHJCMFIFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO2/c15-9-3-4-10(16)11(7-9)18-13-8-12(17)14(13)5-1-2-6-14/h3-4,7,12-13,17H,1-2,5-6,8H2.
What are the key properties of 3-(5-bromo-2-chlorophenoxy)spiro[3.4]octan-1-ol?
3-(5-bromo-2-chlorophenoxy)spiro[3.4]octan-1-ol has a molecular weight of 331.64 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-chlorophenoxy)spiro[3.4]octan-1-ol is sourced from PubChem (CID 66343757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).