1-butyl-3-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

C13H13Cl2F3N2O3 — CID 2160830

IUPAC1-butyl-3-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCCCCNC(=O)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C13H13Cl2F3N2O3/c1-2-3-4-19-11(21)20-13(12(16,17)18)22-9-5-7(14)8(15)6-10(9)23-13/h5-6H,2-4H2,1H3,(H2,19,20,21)
InChIKeySYJPVSACANJNFS-UHFFFAOYSA-N
MW373.16 g/mol
LogP4.08
Rot. Bonds4

About 1-butyl-3-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

1-butyl-3-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 2160830) has the molecular formula C13H13Cl2F3N2O3 and a molecular weight of 373.16 g/mol. Its IUPAC name is 1-butyl-3-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID2160830
Molecular FormulaC13H13Cl2F3N2O3
Molecular Weight373.16 g/mol
Exact Mass372.03
IUPAC Name1-butyl-3-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCCCCNC(=O)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C13H13Cl2F3N2O3/c1-2-3-4-19-11(21)20-13(12(16,17)18)22-9-5-7(14)8(15)6-10(9)23-13/h5-6H,2-4H2,1H3,(H2,19,20,21)
InChIKeySYJPVSACANJNFS-UHFFFAOYSA-N
XLogP4.08
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.16
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-butyl-3-[5,6-dichloro-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-butyl-3-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-butyl-3-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 2160830) is 1-butyl-3-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-butyl-3-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-butyl-3-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is CCCCNC(=O)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1.
What is the InChIKey of 1-butyl-3-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is SYJPVSACANJNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2F3N2O3/c1-2-3-4-19-11(21)20-13(12(16,17)18)22-9-5-7(14)8(15)6-10(9)23-13/h5-6H,2-4H2,1H3,(H2,19,20,21).
What are the key properties of 1-butyl-3-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-butyl-3-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 373.16 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 2160830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).