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

C12H19F3N2O3 — CID 71868565

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3,3,3-trifluoropropyl)urea
SMILESO=C(NCCC(F)(F)F)NC1CCC2(CC1)OCCO2
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)5-6-16-10(18)17-9-1-3-11(4-2-9)19-7-8-20-11/h9H,1-8H2,(H2,16,17,18)
InChIKeyGPIVLOMOPOBPIG-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.92
Rot. Bonds3

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

1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3,3,3-trifluoropropyl)urea (PubChem CID 71868565) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3,3,3-trifluoropropyl)urea
PubChem CID71868565
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3,3,3-trifluoropropyl)urea
SMILESO=C(NCCC(F)(F)F)NC1CCC2(CC1)OCCO2
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)5-6-16-10(18)17-9-1-3-11(4-2-9)19-7-8-20-11/h9H,1-8H2,(H2,16,17,18)
InChIKeyGPIVLOMOPOBPIG-UHFFFAOYSA-N
XLogP1.92
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3,3,3-trifluoropropyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3,3,3-trifluoropropyl)urea (CID 71868565) is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3,3,3-trifluoropropyl)urea is O=C(NCCC(F)(F)F)NC1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is GPIVLOMOPOBPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)5-6-16-10(18)17-9-1-3-11(4-2-9)19-7-8-20-11/h9H,1-8H2,(H2,16,17,18).
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3,3,3-trifluoropropyl)urea?
1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 296.29 g/mol, XLogP of 1.92, 3 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-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 71868565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).