2-(5-bromo-2-fluorophenyl)-9-ethyl-1-oxa-4-azaspiro[5.5]undecane

C17H23BrFNO — CID 82956979

IUPAC2-(5-bromo-2-fluorophenyl)-9-ethyl-1-oxa-4-azaspiro[5.5]undecane
SMILESCCC1CCC2(CC1)CNCC(c1cc(Br)ccc1F)O2
InChIInChI=1S/C17H23BrFNO/c1-2-12-5-7-17(8-6-12)11-20-10-16(21-17)14-9-13(18)3-4-15(14)19/h3-4,9,12,16,20H,2,5-8,10-11H2,1H3
InChIKeyRAMRDHWYTCMKMO-UHFFFAOYSA-N
MW356.28 g/mol
LogP4.59
Rot. Bonds2

About 2-(5-bromo-2-fluorophenyl)-9-ethyl-1-oxa-4-azaspiro[5.5]undecane

2-(5-bromo-2-fluorophenyl)-9-ethyl-1-oxa-4-azaspiro[5.5]undecane (PubChem CID 82956979) has the molecular formula C17H23BrFNO and a molecular weight of 356.28 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-9-ethyl-1-oxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-9-ethyl-1-oxa-4-azaspiro[5.5]undecane
PubChem CID82956979
Molecular FormulaC17H23BrFNO
Molecular Weight356.28 g/mol
Exact Mass355.09
IUPAC Name2-(5-bromo-2-fluorophenyl)-9-ethyl-1-oxa-4-azaspiro[5.5]undecane
SMILESCCC1CCC2(CC1)CNCC(c1cc(Br)ccc1F)O2
InChIInChI=1S/C17H23BrFNO/c1-2-12-5-7-17(8-6-12)11-20-10-16(21-17)14-9-13(18)3-4-15(14)19/h3-4,9,12,16,20H,2,5-8,10-11H2,1H3
InChIKeyRAMRDHWYTCMKMO-UHFFFAOYSA-N
XLogP4.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-9-ethyl-1-oxa-4-azaspiro[5.5]undecane?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-9-ethyl-1-oxa-4-azaspiro[5.5]undecane (CID 82956979) is 2-(5-bromo-2-fluorophenyl)-9-ethyl-1-oxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-9-ethyl-1-oxa-4-azaspiro[5.5]undecane?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-9-ethyl-1-oxa-4-azaspiro[5.5]undecane is CCC1CCC2(CC1)CNCC(c1cc(Br)ccc1F)O2.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-9-ethyl-1-oxa-4-azaspiro[5.5]undecane?
The InChIKey is RAMRDHWYTCMKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO/c1-2-12-5-7-17(8-6-12)11-20-10-16(21-17)14-9-13(18)3-4-15(14)19/h3-4,9,12,16,20H,2,5-8,10-11H2,1H3.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-9-ethyl-1-oxa-4-azaspiro[5.5]undecane?
2-(5-bromo-2-fluorophenyl)-9-ethyl-1-oxa-4-azaspiro[5.5]undecane has a molecular weight of 356.28 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-9-ethyl-1-oxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 82956979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).