N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide

C17H14BrF2NO3 — CID 55862354

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide
SMILESCC(NC(=O)c1ccc(F)cc1F)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H14BrF2NO3/c1-9(21-17(22)11-3-2-10(19)6-14(11)20)12-7-15-16(8-13(12)18)24-5-4-23-15/h2-3,6-9H,4-5H2,1H3,(H,21,22)
InChIKeyJSNGBVZZHFUPCP-UHFFFAOYSA-N
MW398.20 g/mol
LogP3.99
Rot. Bonds3

About N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide (PubChem CID 55862354) has the molecular formula C17H14BrF2NO3 and a molecular weight of 398.20 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide
PubChem CID55862354
Molecular FormulaC17H14BrF2NO3
Molecular Weight398.20 g/mol
Exact Mass397.01
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide
SMILESCC(NC(=O)c1ccc(F)cc1F)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H14BrF2NO3/c1-9(21-17(22)11-3-2-10(19)6-14(11)20)12-7-15-16(8-13(12)18)24-5-4-23-15/h2-3,6-9H,4-5H2,1H3,(H,21,22)
InChIKeyJSNGBVZZHFUPCP-UHFFFAOYSA-N
XLogP3.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,4-difluorophenyl)ethyl]-2,4-difluorobenzamide
CID 51150419
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55889958
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide
CID 1008402
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-difluorobenzamide
CID 78803541
(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
CID 119297717
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2,4-difluorobenzamide
CID 7986626
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide
CID 55889063
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 18114854
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-fluoro-4-methyl-5-nitrobenzamide
CID 55890600
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide
CID 55862096
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 55889316

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide (CID 55862354) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide is CC(NC(=O)c1ccc(F)cc1F)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide?
The InChIKey is JSNGBVZZHFUPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2NO3/c1-9(21-17(22)11-3-2-10(19)6-14(11)20)12-7-15-16(8-13(12)18)24-5-4-23-15/h2-3,6-9H,4-5H2,1H3,(H,21,22).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide has a molecular weight of 398.20 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide is sourced from PubChem (CID 55862354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).