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

C16H13ClFNO3 — CID 46654256

IUPAC7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(NC(=O)c1cc(Cl)c2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO3/c1-9(10-2-4-12(18)5-3-10)19-16(20)11-6-13(17)15-14(7-11)21-8-22-15/h2-7,9H,8H2,1H3,(H,19,20)
InChIKeyNMKDJRVCPUCVFF-UHFFFAOYSA-N
MW321.74 g/mol
LogP3.70
Rot. Bonds3

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

7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46654256) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is 7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46654256
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(NC(=O)c1cc(Cl)c2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO3/c1-9(10-2-4-12(18)5-3-10)19-16(20)11-6-13(17)15-14(7-11)21-8-22-15/h2-7,9H,8H2,1H3,(H,19,20)
InChIKeyNMKDJRVCPUCVFF-UHFFFAOYSA-N
XLogP3.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46672343
7-chloro-N-[(1S)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51465630
7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 46515788
7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 34834045
3,5-difluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 43906716
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
6-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 49179356
5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 39758913
7-chloro-N'-[2-(4-fluorophenoxy)acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 9428453
7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 51247932
7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 46654256) is 7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide is CC(NC(=O)c1cc(Cl)c2c(c1)OCO2)c1ccc(F)cc1.
What is the InChIKey of 7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NMKDJRVCPUCVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c1-9(10-2-4-12(18)5-3-10)19-16(20)11-6-13(17)15-14(7-11)21-8-22-15/h2-7,9H,8H2,1H3,(H,19,20).
What are the key properties of 7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 321.74 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46654256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).