1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone

C11H10F3NO3 — CID 167488960

IUPAC1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESO=C(CNCC(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)5-15-4-8(16)7-1-2-9-10(3-7)18-6-17-9/h1-3,15H,4-6H2
InChIKeyDHXQXWNCUWIGOX-UHFFFAOYSA-N
MW261.20 g/mol
LogP1.75
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone

1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone (PubChem CID 167488960) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone
PubChem CID167488960
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESO=C(CNCC(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)5-15-4-8(16)7-1-2-9-10(3-7)18-6-17-9/h1-3,15H,4-6H2
InChIKeyDHXQXWNCUWIGOX-UHFFFAOYSA-N
XLogP1.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone
CID 94268915
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556576
1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone
CID 143294185
1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone
CID 82114127
1-(1,3-benzodioxol-5-yl)-2-(1,2,2-trifluoroethylamino)ethanone;ethane
CID 167488926
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-one
CID 43159876
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60647375
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 82101698
1-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]ethanone
CID 91720396
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone (CID 167488960) is 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone is O=C(CNCC(F)(F)F)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The InChIKey is DHXQXWNCUWIGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c12-11(13,14)5-15-4-8(16)7-1-2-9-10(3-7)18-6-17-9/h1-3,15H,4-6H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone has a molecular weight of 261.20 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone is sourced from PubChem (CID 167488960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).