N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,2-trifluoroacetamide

C12H12F3NO3 — CID 585336

IUPACN-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(Cc1ccc2c(c1)OCO2)NC(=O)C(F)(F)F
InChIInChI=1S/C12H12F3NO3/c1-7(16-11(17)12(13,14)15)4-8-2-3-9-10(5-8)19-6-18-9/h2-3,5,7H,4,6H2,1H3,(H,16,17)
InChIKeyHECCFOLLXYEUJF-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.02
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,2-trifluoroacetamide

N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 585336) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID585336
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(Cc1ccc2c(c1)OCO2)NC(=O)C(F)(F)F
InChIInChI=1S/C12H12F3NO3/c1-7(16-11(17)12(13,14)15)4-8-2-3-9-10(5-8)19-6-18-9/h2-3,5,7H,4,6H2,1H3,(H,16,17)
InChIKeyHECCFOLLXYEUJF-UHFFFAOYSA-N
XLogP2.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,2-trifluoroacetamide (CID 585336) is N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,2-trifluoroacetamide is CC(Cc1ccc2c(c1)OCO2)NC(=O)C(F)(F)F.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is HECCFOLLXYEUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-7(16-11(17)12(13,14)15)4-8-2-3-9-10(5-8)19-6-18-9/h2-3,5,7H,4,6H2,1H3,(H,16,17).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,2-trifluoroacetamide?
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 275.23 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 585336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).