2-(1,3-benzodioxol-5-ylmethoxymethyl)-3,3,3-trifluoropropanimidamide

C12H13F3N2O3 — CID 103370927

IUPAC2-(1,3-benzodioxol-5-ylmethoxymethyl)-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COCc1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)8(11(16)17)5-18-4-7-1-2-9-10(3-7)20-6-19-9/h1-3,8H,4-6H2,(H3,16,17)
InChIKeyLYPAGMULOMRTMB-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.05
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethoxymethyl)-3,3,3-trifluoropropanimidamide

2-(1,3-benzodioxol-5-ylmethoxymethyl)-3,3,3-trifluoropropanimidamide (PubChem CID 103370927) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethoxymethyl)-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethoxymethyl)-3,3,3-trifluoropropanimidamide
PubChem CID103370927
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name2-(1,3-benzodioxol-5-ylmethoxymethyl)-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COCc1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)8(11(16)17)5-18-4-7-1-2-9-10(3-7)20-6-19-9/h1-3,8H,4-6H2,(H3,16,17)
InChIKeyLYPAGMULOMRTMB-UHFFFAOYSA-N
XLogP2.05
TPSA77.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617
1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 78782701
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
5-(trityloxymethyl)-1,3-benzodioxole
CID 86212660
1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
CID 46863797
(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol
CID 7221638
5-[[2-[2-[[2-(1,3-benzodioxol-5-ylmethoxy)-1,1-difluoroethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]methyl]-1,3-benzodioxole
CID 59877783
5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole
CID 65011161
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline
CID 43349968

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxymethyl)-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxymethyl)-3,3,3-trifluoropropanimidamide (CID 103370927) is 2-(1,3-benzodioxol-5-ylmethoxymethyl)-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethoxymethyl)-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethoxymethyl)-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(COCc1ccc2c(c1)OCO2)C(F)(F)F.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethoxymethyl)-3,3,3-trifluoropropanimidamide?
The InChIKey is LYPAGMULOMRTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c13-12(14,15)8(11(16)17)5-18-4-7-1-2-9-10(3-7)20-6-19-9/h1-3,8H,4-6H2,(H3,16,17).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethoxymethyl)-3,3,3-trifluoropropanimidamide?
2-(1,3-benzodioxol-5-ylmethoxymethyl)-3,3,3-trifluoropropanimidamide has a molecular weight of 290.24 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethoxymethyl)-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103370927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).