1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(2,2,2-trifluoroethyl)urea

C10H16F3N3O — CID 113224215

IUPAC1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CCN2CCCC12
InChIInChI=1S/C10H16F3N3O/c11-10(12,13)6-14-9(17)15-7-3-5-16-4-1-2-8(7)16/h7-8H,1-6H2,(H2,14,15,17)
InChIKeyLXFALRZHOGYJAL-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.08
Rot. Bonds2

About 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(2,2,2-trifluoroethyl)urea

1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 113224215) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID113224215
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC Name1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CCN2CCCC12
InChIInChI=1S/C10H16F3N3O/c11-10(12,13)6-14-9(17)15-7-3-5-16-4-1-2-8(7)16/h7-8H,1-6H2,(H2,14,15,17)
InChIKeyLXFALRZHOGYJAL-UHFFFAOYSA-N
XLogP1.08
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(2,2,2-trifluoroethyl)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-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(2,2,2-trifluoroethyl)urea (CID 113224215) is 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)NC1CCN2CCCC12.
What is the InChIKey of 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is LXFALRZHOGYJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c11-10(12,13)6-14-9(17)15-7-3-5-16-4-1-2-8(7)16/h7-8H,1-6H2,(H2,14,15,17).
What are the key properties of 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 251.25 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 113224215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).