dimethyl-[2-[[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]ethyl]azanium

C13H17F3N3O3+ — CID 4601000

IUPACdimethyl-[2-[[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]ethyl]azanium
SMILESC[NH+](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)/p+1
InChIKeyABBFRYRALCCFJO-UHFFFAOYSA-O
MW320.29 g/mol
LogP0.12
Rot. Bonds4

About dimethyl-[2-[[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]ethyl]azanium

dimethyl-[2-[[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]ethyl]azanium (PubChem CID 4601000) has the molecular formula C13H17F3N3O3+ and a molecular weight of 320.29 g/mol. Its IUPAC name is dimethyl-[2-[[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]ethyl]azanium
PubChem CID4601000
Molecular FormulaC13H17F3N3O3+
Molecular Weight320.29 g/mol
Exact Mass320.12
IUPAC Namedimethyl-[2-[[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]ethyl]azanium
SMILESC[NH+](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)/p+1
InChIKeyABBFRYRALCCFJO-UHFFFAOYSA-O
XLogP0.12
TPSA64.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]ethyl]azanium (CID 4601000) is dimethyl-[2-[[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]ethyl]azanium is C[NH+](C)CCNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of dimethyl-[2-[[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]ethyl]azanium?
The InChIKey is ABBFRYRALCCFJO-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of dimethyl-[2-[[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]ethyl]azanium?
dimethyl-[2-[[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]ethyl]azanium has a molecular weight of 320.29 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]ethyl]azanium is sourced from PubChem (CID 4601000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).