5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide

C19H19BrFNO3 — CID 9400290

IUPAC5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide
SMILESCCOc1cc2c(cc1CNC(=O)c1cc(Br)ccc1F)O[C@H](C)C2
InChIInChI=1S/C19H19BrFNO3/c1-3-24-17-7-12-6-11(2)25-18(12)8-13(17)10-22-19(23)15-9-14(20)4-5-16(15)21/h4-5,7-9,11H,3,6,10H2,1-2H3,(H,22,23)/t11-/m1/s1
InChIKeyOWCPLNAHWMSNNI-LLVKDONJSA-N
MW408.27 g/mol
LogP4.24
Rot. Bonds5

About 5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide

5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide (PubChem CID 9400290) has the molecular formula C19H19BrFNO3 and a molecular weight of 408.27 g/mol. Its IUPAC name is 5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide
PubChem CID9400290
Molecular FormulaC19H19BrFNO3
Molecular Weight408.27 g/mol
Exact Mass407.05
IUPAC Name5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide
SMILESCCOc1cc2c(cc1CNC(=O)c1cc(Br)ccc1F)O[C@H](C)C2
InChIInChI=1S/C19H19BrFNO3/c1-3-24-17-7-12-6-11(2)25-18(12)8-13(17)10-22-19(23)15-9-14(20)4-5-16(15)21/h4-5,7-9,11H,3,6,10H2,1-2H3,(H,22,23)/t11-/m1/s1
InChIKeyOWCPLNAHWMSNNI-LLVKDONJSA-N
XLogP4.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide with MolForge

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Related Compounds

N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2,5-difluorobenzamide
CID 25478847
5-bromo-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-fluorobenzamide
CID 43034709
2-(4-bromophenyl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
CID 9398495
5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide
CID 9398342
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide
CID 39966605
2-ethoxy-N-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]benzamide
CID 9398889
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-methylbenzamide
CID 7670514
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934557
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934556
2-(difluoromethylsulfanyl)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pyridine-3-carboxamide
CID 24550196
(2R)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646725
(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646726

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide?
The IUPAC name of 5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide (CID 9400290) is 5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for 5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide is CCOc1cc2c(cc1CNC(=O)c1cc(Br)ccc1F)O[C@H](C)C2.
What is the InChIKey of 5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide?
The InChIKey is OWCPLNAHWMSNNI-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19BrFNO3/c1-3-24-17-7-12-6-11(2)25-18(12)8-13(17)10-22-19(23)15-9-14(20)4-5-16(15)21/h4-5,7-9,11H,3,6,10H2,1-2H3,(H,22,23)/t11-/m1/s1.
What are the key properties of 5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide?
5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide has a molecular weight of 408.27 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 9400290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).