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

C12H11Cl2F3N2O3 — CID 2160829

IUPAC1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea
SMILESCCCNC(=O)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C12H11Cl2F3N2O3/c1-2-3-18-10(20)19-12(11(15,16)17)21-8-4-6(13)7(14)5-9(8)22-12/h4-5H,2-3H2,1H3,(H2,18,19,20)
InChIKeyABRNYVJXEXRKBM-UHFFFAOYSA-N
MW359.13 g/mol
LogP3.69
Rot. Bonds3

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

1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea (PubChem CID 2160829) has the molecular formula C12H11Cl2F3N2O3 and a molecular weight of 359.13 g/mol. Its IUPAC name is 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea.

Molecular Properties

Compound Name1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea
PubChem CID2160829
Molecular FormulaC12H11Cl2F3N2O3
Molecular Weight359.13 g/mol
Exact Mass358.01
IUPAC Name1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea
SMILESCCCNC(=O)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C12H11Cl2F3N2O3/c1-2-3-18-10(20)19-12(11(15,16)17)21-8-4-6(13)7(14)5-9(8)22-12/h4-5H,2-3H2,1H3,(H2,18,19,20)
InChIKeyABRNYVJXEXRKBM-UHFFFAOYSA-N
XLogP3.69
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.13
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea 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-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea?
The IUPAC name of 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea (CID 2160829) is 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea.
What is the SMILES notation for 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea?
The canonical SMILES for 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea is CCCNC(=O)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1.
What is the InChIKey of 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea?
The InChIKey is ABRNYVJXEXRKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F3N2O3/c1-2-3-18-10(20)19-12(11(15,16)17)21-8-4-6(13)7(14)5-9(8)22-12/h4-5H,2-3H2,1H3,(H2,18,19,20).
What are the key properties of 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea?
1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea has a molecular weight of 359.13 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea is sourced from PubChem (CID 2160829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).