N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide

C14H8Cl2FNO3 — CID 9191596

IUPACN-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H8Cl2FNO3/c15-9-5-10(16)11(17)4-8(9)14(19)18-7-1-2-12-13(3-7)21-6-20-12/h1-5H,6H2,(H,18,19)
InChIKeyNRKKKVZYGXWFGA-UHFFFAOYSA-N
MW328.13 g/mol
LogP4.11
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide

N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide (PubChem CID 9191596) has the molecular formula C14H8Cl2FNO3 and a molecular weight of 328.13 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide
PubChem CID9191596
Molecular FormulaC14H8Cl2FNO3
Molecular Weight328.13 g/mol
Exact Mass326.99
IUPAC NameN-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H8Cl2FNO3/c15-9-5-10(16)11(17)4-8(9)14(19)18-7-1-2-12-13(3-7)21-6-20-12/h1-5H,6H2,(H,18,19)
InChIKeyNRKKKVZYGXWFGA-UHFFFAOYSA-N
XLogP4.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzamide
CID 2089595
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzamide
CID 110764768
5-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 28723038
2,4-dichloro-5-fluoro-N-pyridin-4-ylbenzamide
CID 27700283
N-(1,3-benzodioxol-5-yl)-2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide
CID 4785291
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide
CID 30501354
N'-(2-chloro-4,5-difluorobenzoyl)-1,3-benzodioxole-5-carbohydrazide
CID 8890859
N-(3-chloro-4-fluorophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699491
N-(1,3-benzodioxol-5-yl)-5,6-dichloropyridine-3-carboxamide
CID 2471203
1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-fluorophenyl)urea
CID 46860085
2-N-(1,3-benzodioxol-5-yl)-6-N-(3,4-difluorophenyl)pyridine-2,6-dicarboxamide
CID 109101072
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)benzamide
CID 30887113

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide (CID 9191596) is N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide is O=C(Nc1ccc2c(c1)OCO2)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide?
The InChIKey is NRKKKVZYGXWFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2FNO3/c15-9-5-10(16)11(17)4-8(9)14(19)18-7-1-2-12-13(3-7)21-6-20-12/h1-5H,6H2,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide?
N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide has a molecular weight of 328.13 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide is sourced from PubChem (CID 9191596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).