N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide

C11H10F3NO3 — CID 62492139

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)C(F)(F)F
InChIInChI=1S/C11H10F3NO3/c1-15(10(16)11(12,13)14)5-7-2-3-8-9(4-7)18-6-17-8/h2-4H,5-6H2,1H3
InChIKeyXTADHWNEBWXZDW-UHFFFAOYSA-N
MW261.20 g/mol
LogP1.94
Rot. Bonds2

About N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide (PubChem CID 62492139) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
PubChem CID62492139
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)C(F)(F)F
InChIInChI=1S/C11H10F3NO3/c1-15(10(16)11(12,13)14)5-7-2-3-8-9(4-7)18-6-17-8/h2-4H,5-6H2,1H3
InChIKeyXTADHWNEBWXZDW-UHFFFAOYSA-N
XLogP1.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 62847623
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide
CID 115649422
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60655395
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 115190288
5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide
CID 18116239
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60685568
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide
CID 103732398
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-N-methylbenzamide
CID 27863693
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-methylfuran-2-carboxamide
CID 32754750
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethyl-N-methylbutanamide
CID 79814212

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide (CID 62492139) is N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide is CN(Cc1ccc2c(c1)OCO2)C(=O)C(F)(F)F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is XTADHWNEBWXZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-15(10(16)11(12,13)14)5-7-2-3-8-9(4-7)18-6-17-8/h2-4H,5-6H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 261.20 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 62492139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).