N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide

C16H11ClFNO4 — CID 18089901

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1ccc(Cl)cc1F)OCO2
InChIInChI=1S/C16H11ClFNO4/c1-8(20)11-5-14-15(23-7-22-14)6-13(11)19-16(21)10-3-2-9(17)4-12(10)18/h2-6H,7H2,1H3,(H,19,21)
InChIKeyXNVLNVHFZADQGK-UHFFFAOYSA-N
MW335.72 g/mol
LogP3.66
Rot. Bonds3

About N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide (PubChem CID 18089901) has the molecular formula C16H11ClFNO4 and a molecular weight of 335.72 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide
PubChem CID18089901
Molecular FormulaC16H11ClFNO4
Molecular Weight335.72 g/mol
Exact Mass335.04
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1ccc(Cl)cc1F)OCO2
InChIInChI=1S/C16H11ClFNO4/c1-8(20)11-5-14-15(23-7-22-14)6-13(11)19-16(21)10-3-2-9(17)4-12(10)18/h2-6H,7H2,1H3,(H,19,21)
InChIKeyXNVLNVHFZADQGK-UHFFFAOYSA-N
XLogP3.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.72
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
N-(6-acetyl-1,3-benzodioxol-5-yl)-3,5-difluorobenzamide
CID 18076884
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-fluorobenzamide
CID 7924570
2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate
CID 6990078
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-chloro-4-fluorobenzenesulfonamide
CID 5020246
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide
CID 18198200
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methylthiophene-2-carboxamide
CID 2541719
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-benzamidobenzamide
CID 36753669
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide
CID 926573
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55340947
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 18076874
(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide
CID 40558372

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide (CID 18089901) is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide is CC(=O)c1cc2c(cc1NC(=O)c1ccc(Cl)cc1F)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide?
The InChIKey is XNVLNVHFZADQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO4/c1-8(20)11-5-14-15(23-7-22-14)6-13(11)19-16(21)10-3-2-9(17)4-12(10)18/h2-6H,7H2,1H3,(H,19,21).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide has a molecular weight of 335.72 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide is sourced from PubChem (CID 18089901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).