8-[(3-bromo-4-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane

C14H17BrFNO2 — CID 60523654

IUPAC8-[(3-bromo-4-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESFc1ccc(CN2CCC3(CC2)OCCO3)cc1Br
InChIInChI=1S/C14H17BrFNO2/c15-12-9-11(1-2-13(12)16)10-17-5-3-14(4-6-17)18-7-8-19-14/h1-2,9H,3-8,10H2
InChIKeyWGTCRFUKMNQNSC-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.93
Rot. Bonds2

About 8-[(3-bromo-4-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[(3-bromo-4-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 60523654) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is 8-[(3-bromo-4-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[(3-bromo-4-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID60523654
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name8-[(3-bromo-4-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESFc1ccc(CN2CCC3(CC2)OCCO3)cc1Br
InChIInChI=1S/C14H17BrFNO2/c15-12-9-11(1-2-13(12)16)10-17-5-3-14(4-6-17)18-7-8-19-14/h1-2,9H,3-8,10H2
InChIKeyWGTCRFUKMNQNSC-UHFFFAOYSA-N
XLogP2.93
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-bromo-4-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[(3-bromo-4-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 60523654) is 8-[(3-bromo-4-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[(3-bromo-4-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[(3-bromo-4-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane is Fc1ccc(CN2CCC3(CC2)OCCO3)cc1Br.
What is the InChIKey of 8-[(3-bromo-4-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is WGTCRFUKMNQNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c15-12-9-11(1-2-13(12)16)10-17-5-3-14(4-6-17)18-7-8-19-14/h1-2,9H,3-8,10H2.
What are the key properties of 8-[(3-bromo-4-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[(3-bromo-4-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 330.20 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-bromo-4-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 60523654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).