4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide

C16H12BrClFNO3 — CID 78867408

IUPAC4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCO2)c1ccc(Br)cc1F
InChIInChI=1S/C16H12BrClFNO3/c17-10-1-2-11(13(19)7-10)16(21)20-8-9-5-12(18)15-14(6-9)22-3-4-23-15/h1-2,5-7H,3-4,8H2,(H,20,21)
InChIKeyDGCRMMYUEDPGJO-UHFFFAOYSA-N
MW400.63 g/mol
LogP3.94
Rot. Bonds3

About 4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide

4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide (PubChem CID 78867408) has the molecular formula C16H12BrClFNO3 and a molecular weight of 400.63 g/mol. Its IUPAC name is 4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide
PubChem CID78867408
Molecular FormulaC16H12BrClFNO3
Molecular Weight400.63 g/mol
Exact Mass398.97
IUPAC Name4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCO2)c1ccc(Br)cc1F
InChIInChI=1S/C16H12BrClFNO3/c17-10-1-2-11(13(19)7-10)16(21)20-8-9-5-12(18)15-14(6-9)22-3-4-23-15/h1-2,5-7H,3-4,8H2,(H,20,21)
InChIKeyDGCRMMYUEDPGJO-UHFFFAOYSA-N
XLogP3.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78901929
3-chloro-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]benzamide
CID 78867495
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]quinoline-4-carboxamide
CID 112821366
4-bromo-2-fluoro-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115577900
2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide
CID 24564127
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 112821369
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 78867432
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide
CID 112821362
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide
CID 18117976
2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
CID 9405474
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1H-indole-3-carboxamide
CID 9399062
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide?
The IUPAC name of 4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide (CID 78867408) is 4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide.
What is the SMILES notation for 4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide?
The canonical SMILES for 4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide is O=C(NCc1cc(Cl)c2c(c1)OCCO2)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide?
The InChIKey is DGCRMMYUEDPGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFNO3/c17-10-1-2-11(13(19)7-10)16(21)20-8-9-5-12(18)15-14(6-9)22-3-4-23-15/h1-2,5-7H,3-4,8H2,(H,20,21).
What are the key properties of 4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide?
4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide has a molecular weight of 400.63 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide is sourced from PubChem (CID 78867408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).