2,4-bis(3-amino-5-bromo-7-fluoro-1-benzofuran-2-yl)pentan-3-one

C21H16Br2F2N2O3 — CID 156693009

IUPAC2,4-bis(3-amino-5-bromo-7-fluoro-1-benzofuran-2-yl)pentan-3-one
SMILESCC(C(=O)C(C)c1oc2c(F)cc(Br)cc2c1N)c1oc2c(F)cc(Br)cc2c1N
InChIInChI=1S/C21H16Br2F2N2O3/c1-7(18-15(26)11-3-9(22)5-13(24)20(11)29-18)17(28)8(2)19-16(27)12-4-10(23)6-14(25)21(12)30-19/h3-8H,26-27H2,1-2H3
InChIKeyQNISRBHBANYYMF-UHFFFAOYSA-N
MW542.17 g/mol
LogP6.62
Rot. Bonds4

About 2,4-bis(3-amino-5-bromo-7-fluoro-1-benzofuran-2-yl)pentan-3-one

2,4-bis(3-amino-5-bromo-7-fluoro-1-benzofuran-2-yl)pentan-3-one (PubChem CID 156693009) has the molecular formula C21H16Br2F2N2O3 and a molecular weight of 542.17 g/mol. Its IUPAC name is 2,4-bis(3-amino-5-bromo-7-fluoro-1-benzofuran-2-yl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(3-amino-5-bromo-7-fluoro-1-benzofuran-2-yl)pentan-3-one
PubChem CID156693009
Molecular FormulaC21H16Br2F2N2O3
Molecular Weight542.17 g/mol
Exact Mass539.95
IUPAC Name2,4-bis(3-amino-5-bromo-7-fluoro-1-benzofuran-2-yl)pentan-3-one
SMILESCC(C(=O)C(C)c1oc2c(F)cc(Br)cc2c1N)c1oc2c(F)cc(Br)cc2c1N
InChIInChI=1S/C21H16Br2F2N2O3/c1-7(18-15(26)11-3-9(22)5-13(24)20(11)29-18)17(28)8(2)19-16(27)12-4-10(23)6-14(25)21(12)30-19/h3-8H,26-27H2,1-2H3
InChIKeyQNISRBHBANYYMF-UHFFFAOYSA-N
XLogP6.62
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.17
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-7-fluoro-3-methyl-1-benzofuran-2-yl)ethanamine
CID 43155146
2,4-bis(3-amino-5-bromofuro[2,3-c]pyridin-2-yl)pentan-3-one
CID 156693000
1-(5-bromo-7-fluoro-3-methyl-1-benzofuran-2-yl)-N-methylethanamine
CID 61281325
1-(5-bromo-7-fluoro-3-methyl-1-benzofuran-2-yl)-N-ethylethanamine
CID 61281522
2-(5-bromo-2,3-difluorophenyl)propanoic acid
CID 84807513
methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate
CID 150106289
methyl 2-(4-bromo-2,6-difluorophenoxy)propanoate
CID 175054822
methyl (2R)-2-(4-bromo-2,6-difluorophenoxy)propanoate
CID 131748200
2-amino-2-(5-bromo-2,3-difluorophenyl)acetic acid
CID 84807691
2-(4-bromo-2-fluorophenyl)propanoic acid
CID 67119220
5-bromo-3-cyclopropyl-7-fluoro-1-benzofuran-2-carboxylic acid
CID 62379026
4-amino-N-(4-bromo-2,6-difluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 65468469

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-amino-5-bromo-7-fluoro-1-benzofuran-2-yl)pentan-3-one?
The IUPAC name of 2,4-bis(3-amino-5-bromo-7-fluoro-1-benzofuran-2-yl)pentan-3-one (CID 156693009) is 2,4-bis(3-amino-5-bromo-7-fluoro-1-benzofuran-2-yl)pentan-3-one.
What is the SMILES notation for 2,4-bis(3-amino-5-bromo-7-fluoro-1-benzofuran-2-yl)pentan-3-one?
The canonical SMILES for 2,4-bis(3-amino-5-bromo-7-fluoro-1-benzofuran-2-yl)pentan-3-one is CC(C(=O)C(C)c1oc2c(F)cc(Br)cc2c1N)c1oc2c(F)cc(Br)cc2c1N.
What is the InChIKey of 2,4-bis(3-amino-5-bromo-7-fluoro-1-benzofuran-2-yl)pentan-3-one?
The InChIKey is QNISRBHBANYYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2F2N2O3/c1-7(18-15(26)11-3-9(22)5-13(24)20(11)29-18)17(28)8(2)19-16(27)12-4-10(23)6-14(25)21(12)30-19/h3-8H,26-27H2,1-2H3.
What are the key properties of 2,4-bis(3-amino-5-bromo-7-fluoro-1-benzofuran-2-yl)pentan-3-one?
2,4-bis(3-amino-5-bromo-7-fluoro-1-benzofuran-2-yl)pentan-3-one has a molecular weight of 542.17 g/mol, XLogP of 6.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-amino-5-bromo-7-fluoro-1-benzofuran-2-yl)pentan-3-one is sourced from PubChem (CID 156693009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).