[3-amino-6-(3,5-difluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone

C21H11Cl2F2NO2 — CID 59691979

IUPAC[3-amino-6-(3,5-difluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cc(F)cc(F)c3)ccc12
InChIInChI=1S/C21H11Cl2F2NO2/c22-12-2-4-15(17(23)8-12)20(27)21-19(26)16-3-1-10(7-18(16)28-21)11-5-13(24)9-14(25)6-11/h1-9H,26H2
InChIKeyCKCNPFUOIBCFJQ-UHFFFAOYSA-N
MW418.23 g/mol
LogP6.50
Rot. Bonds3

About [3-amino-6-(3,5-difluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone

[3-amino-6-(3,5-difluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone (PubChem CID 59691979) has the molecular formula C21H11Cl2F2NO2 and a molecular weight of 418.23 g/mol. Its IUPAC name is [3-amino-6-(3,5-difluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-6-(3,5-difluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
PubChem CID59691979
Molecular FormulaC21H11Cl2F2NO2
Molecular Weight418.23 g/mol
Exact Mass417.01
IUPAC Name[3-amino-6-(3,5-difluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cc(F)cc(F)c3)ccc12
InChIInChI=1S/C21H11Cl2F2NO2/c22-12-2-4-15(17(23)8-12)20(27)21-19(26)16-3-1-10(7-18(16)28-21)11-5-13(24)9-14(25)6-11/h1-9H,26H2
InChIKeyCKCNPFUOIBCFJQ-UHFFFAOYSA-N
XLogP6.50
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.23
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(3,5-difluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
The IUPAC name of [3-amino-6-(3,5-difluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone (CID 59691979) is [3-amino-6-(3,5-difluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone.
What is the SMILES notation for [3-amino-6-(3,5-difluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
The canonical SMILES for [3-amino-6-(3,5-difluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone is Nc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cc(F)cc(F)c3)ccc12.
What is the InChIKey of [3-amino-6-(3,5-difluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
The InChIKey is CKCNPFUOIBCFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2F2NO2/c22-12-2-4-15(17(23)8-12)20(27)21-19(26)16-3-1-10(7-18(16)28-21)11-5-13(24)9-14(25)6-11/h1-9H,26H2.
What are the key properties of [3-amino-6-(3,5-difluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
[3-amino-6-(3,5-difluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone has a molecular weight of 418.23 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(3,5-difluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 59691979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).