7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide

C16H13ClFNO3 — CID 51198670

IUPAC7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide
SMILESCCN(C(=O)c1cc(Cl)c2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO3/c1-2-19(12-5-3-11(18)4-6-12)16(20)10-7-13(17)15-14(8-10)21-9-22-15/h3-8H,2,9H2,1H3
InChIKeyFHPUMFCGIUMLTN-UHFFFAOYSA-N
MW321.74 g/mol
LogP3.87
Rot. Bonds3

About 7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide

7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 51198670) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is 7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID51198670
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide
SMILESCCN(C(=O)c1cc(Cl)c2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO3/c1-2-19(12-5-3-11(18)4-6-12)16(20)10-7-13(17)15-14(8-10)21-9-22-15/h3-8H,2,9H2,1H3
InChIKeyFHPUMFCGIUMLTN-UHFFFAOYSA-N
XLogP3.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3,5-dichloro-N-ethyl-N-(4-fluorophenyl)benzamide
CID 82811257
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 26966135
[2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767233
2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 62818777
7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46654256
7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 112704617
7-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 32582610
4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid
CID 43240410
7-chloro-N'-[2-(4-fluorophenoxy)acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 9428453
N-ethyl-4-fluoro-N-(4-fluorophenyl)-3-methylbenzamide
CID 63213159
5-chloro-N,N-diethyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 60651938
7-chloro-N-[2-(ethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9224824

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide (CID 51198670) is 7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide is CCN(C(=O)c1cc(Cl)c2c(c1)OCO2)c1ccc(F)cc1.
What is the InChIKey of 7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is FHPUMFCGIUMLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c1-2-19(12-5-3-11(18)4-6-12)16(20)10-7-13(17)15-14(8-10)21-9-22-15/h3-8H,2,9H2,1H3.
What are the key properties of 7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 321.74 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 51198670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).