1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine

C9H6F3NO2 — CID 149036550

IUPAC1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine
SMILES[H]/N=C(\c1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)8(13)5-1-2-6-7(3-5)15-4-14-6/h1-3,13H,4H2/b13-8+
InChIKeyQGSVMMQFDJYNLT-MDWZMJQESA-N
MW217.15 g/mol
LogP2.35
Rot. Bonds1

About 1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine

1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine (PubChem CID 149036550) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine
PubChem CID149036550
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine
SMILES[H]/N=C(\c1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)8(13)5-1-2-6-7(3-5)15-4-14-6/h1-3,13H,4H2/b13-8+
InChIKeyQGSVMMQFDJYNLT-MDWZMJQESA-N
XLogP2.35
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-benzodioxole
CID 12032060
CID 59303845
CID 59303845
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
5-[(E)-pent-2-en-3-yl]-1,3-benzodioxole
CID 95366716
1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 167488960
(E)-2-(1,3-benzodioxole-5-carboximidoyl)-3-hydroxybut-2-enoic acid
CID 143383491
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
1,3-benzodioxol-5-yl-(2,4,6-trifluorophenyl)methanone
CID 43338555
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide
CID 103857432

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine (CID 149036550) is 1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine is [H]/N=C(\c1ccc2c(c1)OCO2)C(F)(F)F.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine?
The InChIKey is QGSVMMQFDJYNLT-MDWZMJQESA-N. The full InChI is InChI=1S/C9H6F3NO2/c10-9(11,12)8(13)5-1-2-6-7(3-5)15-4-14-6/h1-3,13H,4H2/b13-8+.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine?
1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine has a molecular weight of 217.15 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine is sourced from PubChem (CID 149036550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).