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

C13H16F3N3O3 — CID 756402

IUPAC1-[2-(dimethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCN(C)CCNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C13H16F3N3O3/c1-19(2)8-7-17-11(20)18-13(12(14,15)16)21-9-5-3-4-6-10(9)22-13/h3-6H,7-8H2,1-2H3,(H2,17,18,20)
InChIKeyABBFRYRALCCFJO-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.53
Rot. Bonds4

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

1-[2-(dimethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 756402) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID756402
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCN(C)CCNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C13H16F3N3O3/c1-19(2)8-7-17-11(20)18-13(12(14,15)16)21-9-5-3-4-6-10(9)22-13/h3-6H,7-8H2,1-2H3,(H2,17,18,20)
InChIKeyABBFRYRALCCFJO-UHFFFAOYSA-N
XLogP1.53
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 756402) is 1-[2-(dimethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is CN(C)CCNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is ABBFRYRALCCFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-19(2)8-7-17-11(20)18-13(12(14,15)16)21-9-5-3-4-6-10(9)22-13/h3-6H,7-8H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-[2-(dimethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 319.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 756402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).