N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide

C16H12F2N2O4 — CID 108956702

IUPACN-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide
SMILESO=C(CC(=O)Nc1c(F)cccc1F)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H12F2N2O4/c17-10-2-1-3-11(18)16(10)20-15(22)7-14(21)19-9-4-5-12-13(6-9)24-8-23-12/h1-6H,7-8H2,(H,19,21)(H,20,22)
InChIKeyQKPNGTICUHWOPV-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.66
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide

N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide (PubChem CID 108956702) has the molecular formula C16H12F2N2O4 and a molecular weight of 334.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide
PubChem CID108956702
Molecular FormulaC16H12F2N2O4
Molecular Weight334.28 g/mol
Exact Mass334.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide
SMILESO=C(CC(=O)Nc1c(F)cccc1F)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H12F2N2O4/c17-10-2-1-3-11(18)16(10)20-15(22)7-14(21)19-9-4-5-12-13(6-9)24-8-23-12/h1-6H,7-8H2,(H,19,21)(H,20,22)
InChIKeyQKPNGTICUHWOPV-UHFFFAOYSA-N
XLogP2.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-N-(1,3-benzodioxol-5-yl)-6-N-(2,6-difluorophenyl)pyridine-2,6-dicarboxamide
CID 109101071
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)acetamide
CID 108998808
N-(1,3-benzodioxol-5-yl)-2-(2,6-difluoro-N-methylsulfonylanilino)acetamide
CID 113157671
N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 4818793
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
2-(N-acetyl-2-fluoroanilino)-N-(1,3-benzodioxol-5-yl)acetamide
CID 113170871
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2388592
N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenoxy)acetamide
CID 2709600
1-N'-(2,6-difluorophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983718
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
N-(1,3-benzodioxol-5-yl)-4-(2,6-difluoroanilino)pyridine-2-carboxamide
CID 109222503
1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea
CID 2210538

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide (CID 108956702) is N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide is O=C(CC(=O)Nc1c(F)cccc1F)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide?
The InChIKey is QKPNGTICUHWOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O4/c17-10-2-1-3-11(18)16(10)20-15(22)7-14(21)19-9-4-5-12-13(6-9)24-8-23-12/h1-6H,7-8H2,(H,19,21)(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide?
N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide has a molecular weight of 334.28 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide is sourced from PubChem (CID 108956702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).