1,1-dipropyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

C15H19F3N2O3 — CID 756413

IUPAC1,1-dipropyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCCCN(CCC)C(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C15H19F3N2O3/c1-3-9-20(10-4-2)13(21)19-15(14(16,17)18)22-11-7-5-6-8-12(11)23-15/h5-8H,3-4,9-10H2,1-2H3,(H,19,21)
InChIKeyBZOGBLLOGZHYPS-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.51
Rot. Bonds5

About 1,1-dipropyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

1,1-dipropyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 756413) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 1,1-dipropyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1,1-dipropyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID756413
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name1,1-dipropyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCCCN(CCC)C(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C15H19F3N2O3/c1-3-9-20(10-4-2)13(21)19-15(14(16,17)18)22-11-7-5-6-8-12(11)23-15/h5-8H,3-4,9-10H2,1-2H3,(H,19,21)
InChIKeyBZOGBLLOGZHYPS-UHFFFAOYSA-N
XLogP3.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1-dipropyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]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-dipropyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1,1-dipropyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 756413) is 1,1-dipropyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1,1-dipropyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1,1-dipropyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is CCCN(CCC)C(=O)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 1,1-dipropyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is BZOGBLLOGZHYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-3-9-20(10-4-2)13(21)19-15(14(16,17)18)22-11-7-5-6-8-12(11)23-15/h5-8H,3-4,9-10H2,1-2H3,(H,19,21).
What are the key properties of 1,1-dipropyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1,1-dipropyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 332.32 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dipropyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 756413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).