2-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

C17H10F7NO3 — CID 135074216

IUPAC2-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H10F7NO3/c1-6(7-2-3-8-9(4-7)28-5-27-8)16(26)25-15-13(20)11(18)10(17(22,23)24)12(19)14(15)21/h2-4,6H,5H2,1H3,(H,25,26)
InChIKeyXPIKIAJXTLBAQP-UHFFFAOYSA-N
MW409.26 g/mol
LogP4.73
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

2-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (PubChem CID 135074216) has the molecular formula C17H10F7NO3 and a molecular weight of 409.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
PubChem CID135074216
Molecular FormulaC17H10F7NO3
Molecular Weight409.26 g/mol
Exact Mass409.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H10F7NO3/c1-6(7-2-3-8-9(4-7)28-5-27-8)16(26)25-15-13(20)11(18)10(17(22,23)24)12(19)14(15)21/h2-4,6H,5H2,1H3,(H,25,26)
InChIKeyXPIKIAJXTLBAQP-UHFFFAOYSA-N
XLogP4.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (CID 135074216) is 2-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is CC(C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is XPIKIAJXTLBAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F7NO3/c1-6(7-2-3-8-9(4-7)28-5-27-8)16(26)25-15-13(20)11(18)10(17(22,23)24)12(19)14(15)21/h2-4,6H,5H2,1H3,(H,25,26).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
2-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 409.26 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 135074216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).