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

C12H12ClF3N2O3 — CID 3474903

IUPAC1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea
SMILESCCCNC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C12H12ClF3N2O3/c1-2-5-17-10(19)18-12(11(14,15)16)20-8-4-3-7(13)6-9(8)21-12/h3-4,6H,2,5H2,1H3,(H2,17,18,19)
InChIKeyUMVFHMDXMXKKSU-UHFFFAOYSA-N
MW324.69 g/mol
LogP3.04
Rot. Bonds3

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

1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea (PubChem CID 3474903) has the molecular formula C12H12ClF3N2O3 and a molecular weight of 324.69 g/mol. Its IUPAC name is 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea.

Molecular Properties

Compound Name1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea
PubChem CID3474903
Molecular FormulaC12H12ClF3N2O3
Molecular Weight324.69 g/mol
Exact Mass324.05
IUPAC Name1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea
SMILESCCCNC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C12H12ClF3N2O3/c1-2-5-17-10(19)18-12(11(14,15)16)20-8-4-3-7(13)6-9(8)21-12/h3-4,6H,2,5H2,1H3,(H2,17,18,19)
InChIKeyUMVFHMDXMXKKSU-UHFFFAOYSA-N
XLogP3.04
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.69
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea?
The IUPAC name of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea (CID 3474903) is 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea.
What is the SMILES notation for 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea?
The canonical SMILES for 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea is CCCNC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1.
What is the InChIKey of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea?
The InChIKey is UMVFHMDXMXKKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O3/c1-2-5-17-10(19)18-12(11(14,15)16)20-8-4-3-7(13)6-9(8)21-12/h3-4,6H,2,5H2,1H3,(H2,17,18,19).
What are the key properties of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea?
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea has a molecular weight of 324.69 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea is sourced from PubChem (CID 3474903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).