1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(2,2,2-trifluoroethyl)urea

C11H17F3N2O3 — CID 47249376

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CCC2(CC1)OCCO2
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)7-15-9(17)16-8-1-3-10(4-2-8)18-5-6-19-10/h8H,1-7H2,(H2,15,16,17)
InChIKeyQTBCECFHGSGOIP-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.53
Rot. Bonds2

About 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(2,2,2-trifluoroethyl)urea

1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47249376) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID47249376
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CCC2(CC1)OCCO2
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)7-15-9(17)16-8-1-3-10(4-2-8)18-5-6-19-10/h8H,1-7H2,(H2,15,16,17)
InChIKeyQTBCECFHGSGOIP-UHFFFAOYSA-N
XLogP1.53
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(2,2,2-trifluoroethyl)urea (CID 47249376) is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)NC1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is QTBCECFHGSGOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c12-11(13,14)7-15-9(17)16-8-1-3-10(4-2-8)18-5-6-19-10/h8H,1-7H2,(H2,15,16,17).
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 282.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47249376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).