4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane

C16H22BrFN2 — CID 79712039

IUPAC4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane
SMILESFc1cc(Br)cc(CN2CCNC3(CCCCC3)C2)c1
InChIInChI=1S/C16H22BrFN2/c17-14-8-13(9-15(18)10-14)11-20-7-6-19-16(12-20)4-2-1-3-5-16/h8-10,19H,1-7,11-12H2
InChIKeyCLINQEUFABOGOB-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.70
Rot. Bonds2

About 4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane

4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane (PubChem CID 79712039) has the molecular formula C16H22BrFN2 and a molecular weight of 341.27 g/mol. Its IUPAC name is 4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane
PubChem CID79712039
Molecular FormulaC16H22BrFN2
Molecular Weight341.27 g/mol
Exact Mass340.10
IUPAC Name4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane
SMILESFc1cc(Br)cc(CN2CCNC3(CCCCC3)C2)c1
InChIInChI=1S/C16H22BrFN2/c17-14-8-13(9-15(18)10-14)11-20-7-6-19-16(12-20)4-2-1-3-5-16/h8-10,19H,1-7,11-12H2
InChIKeyCLINQEUFABOGOB-UHFFFAOYSA-N
XLogP3.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane (CID 79712039) is 4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane is Fc1cc(Br)cc(CN2CCNC3(CCCCC3)C2)c1.
What is the InChIKey of 4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane?
The InChIKey is CLINQEUFABOGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2/c17-14-8-13(9-15(18)10-14)11-20-7-6-19-16(12-20)4-2-1-3-5-16/h8-10,19H,1-7,11-12H2.
What are the key properties of 4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane?
4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane has a molecular weight of 341.27 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 79712039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).