[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluoropropan-2-yl] 3-(trifluoromethyl)benzoate

C18H19F6NO4 — CID 3306913

IUPAC[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluoropropan-2-yl] 3-(trifluoromethyl)benzoate
SMILESO=C(OC(CN1CCC2(CC1)OCCO2)C(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F6NO4/c19-17(20,21)13-3-1-2-12(10-13)15(26)29-14(18(22,23)24)11-25-6-4-16(5-7-25)27-8-9-28-16/h1-3,10,14H,4-9,11H2
InChIKeyGXUWOBTUNBQOPU-UHFFFAOYSA-N
MW427.34 g/mol
LogP3.63
Rot. Bonds4

About [3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluoropropan-2-yl] 3-(trifluoromethyl)benzoate

[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluoropropan-2-yl] 3-(trifluoromethyl)benzoate (PubChem CID 3306913) has the molecular formula C18H19F6NO4 and a molecular weight of 427.34 g/mol. Its IUPAC name is [3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluoropropan-2-yl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluoropropan-2-yl] 3-(trifluoromethyl)benzoate
PubChem CID3306913
Molecular FormulaC18H19F6NO4
Molecular Weight427.34 g/mol
Exact Mass427.12
IUPAC Name[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluoropropan-2-yl] 3-(trifluoromethyl)benzoate
SMILESO=C(OC(CN1CCC2(CC1)OCCO2)C(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F6NO4/c19-17(20,21)13-3-1-2-12(10-13)15(26)29-14(18(22,23)24)11-25-6-4-16(5-7-25)27-8-9-28-16/h1-3,10,14H,4-9,11H2
InChIKeyGXUWOBTUNBQOPU-UHFFFAOYSA-N
XLogP3.63
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluoropropan-2-yl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluoropropan-2-yl] 3-(trifluoromethyl)benzoate (CID 3306913) is [3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluoropropan-2-yl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluoropropan-2-yl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluoropropan-2-yl] 3-(trifluoromethyl)benzoate is O=C(OC(CN1CCC2(CC1)OCCO2)C(F)(F)F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluoropropan-2-yl] 3-(trifluoromethyl)benzoate?
The InChIKey is GXUWOBTUNBQOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6NO4/c19-17(20,21)13-3-1-2-12(10-13)15(26)29-14(18(22,23)24)11-25-6-4-16(5-7-25)27-8-9-28-16/h1-3,10,14H,4-9,11H2.
What are the key properties of [3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluoropropan-2-yl] 3-(trifluoromethyl)benzoate?
[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluoropropan-2-yl] 3-(trifluoromethyl)benzoate has a molecular weight of 427.34 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluoropropan-2-yl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 3306913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).