[6-(3-aminophenyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone

C22H12Cl2F3NO2 — CID 68512566

IUPAC[6-(3-aminophenyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
SMILESNc1cccc(-c2ccc3c(C(F)(F)F)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1
InChIInChI=1S/C22H12Cl2F3NO2/c23-13-5-7-15(17(24)10-13)20(29)21-19(22(25,26)27)16-6-4-12(9-18(16)30-21)11-2-1-3-14(28)8-11/h1-10H,28H2
InChIKeyWASARHRWLNUKNR-UHFFFAOYSA-N
MW450.24 g/mol
LogP7.24
Rot. Bonds3

About [6-(3-aminophenyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone

[6-(3-aminophenyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone (PubChem CID 68512566) has the molecular formula C22H12Cl2F3NO2 and a molecular weight of 450.24 g/mol. Its IUPAC name is [6-(3-aminophenyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[6-(3-aminophenyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
PubChem CID68512566
Molecular FormulaC22H12Cl2F3NO2
Molecular Weight450.24 g/mol
Exact Mass449.02
IUPAC Name[6-(3-aminophenyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
SMILESNc1cccc(-c2ccc3c(C(F)(F)F)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1
InChIInChI=1S/C22H12Cl2F3NO2/c23-13-5-7-15(17(24)10-13)20(29)21-19(22(25,26)27)16-6-4-12(9-18(16)30-21)11-2-1-3-14(28)8-11/h1-10H,28H2
InChIKeyWASARHRWLNUKNR-UHFFFAOYSA-N
XLogP7.24
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.24
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(3-aminophenyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
The IUPAC name of [6-(3-aminophenyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone (CID 68512566) is [6-(3-aminophenyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone.
What is the SMILES notation for [6-(3-aminophenyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
The canonical SMILES for [6-(3-aminophenyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone is Nc1cccc(-c2ccc3c(C(F)(F)F)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1.
What is the InChIKey of [6-(3-aminophenyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
The InChIKey is WASARHRWLNUKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2F3NO2/c23-13-5-7-15(17(24)10-13)20(29)21-19(22(25,26)27)16-6-4-12(9-18(16)30-21)11-2-1-3-14(28)8-11/h1-10H,28H2.
What are the key properties of [6-(3-aminophenyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
[6-(3-aminophenyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone has a molecular weight of 450.24 g/mol, XLogP of 7.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-aminophenyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 68512566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).