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

C23H14Cl2F3NO2 — CID 59691962

IUPAC(2,4-dichlorophenyl)-[3-(methylamino)-6-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone
SMILESCNc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C23H14Cl2F3NO2/c1-29-20-17-7-5-13(12-3-2-4-14(9-12)23(26,27)28)10-19(17)31-22(20)21(30)16-8-6-15(24)11-18(16)25/h2-11,29H,1H3
InChIKeyQCBTXBXXZOFPFF-UHFFFAOYSA-N
MW464.27 g/mol
LogP7.70
Rot. Bonds4

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

(2,4-dichlorophenyl)-[3-(methylamino)-6-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone (PubChem CID 59691962) has the molecular formula C23H14Cl2F3NO2 and a molecular weight of 464.27 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[3-(methylamino)-6-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[3-(methylamino)-6-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone
PubChem CID59691962
Molecular FormulaC23H14Cl2F3NO2
Molecular Weight464.27 g/mol
Exact Mass463.04
IUPAC Name(2,4-dichlorophenyl)-[3-(methylamino)-6-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone
SMILESCNc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C23H14Cl2F3NO2/c1-29-20-17-7-5-13(12-3-2-4-14(9-12)23(26,27)28)10-19(17)31-22(20)21(30)16-8-6-15(24)11-18(16)25/h2-11,29H,1H3
InChIKeyQCBTXBXXZOFPFF-UHFFFAOYSA-N
XLogP7.70
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.27
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[3-(methylamino)-6-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[3-(methylamino)-6-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone (CID 59691962) is (2,4-dichlorophenyl)-[3-(methylamino)-6-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[3-(methylamino)-6-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[3-(methylamino)-6-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone is CNc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(C(F)(F)F)c3)ccc12.
What is the InChIKey of (2,4-dichlorophenyl)-[3-(methylamino)-6-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone?
The InChIKey is QCBTXBXXZOFPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2F3NO2/c1-29-20-17-7-5-13(12-3-2-4-14(9-12)23(26,27)28)10-19(17)31-22(20)21(30)16-8-6-15(24)11-18(16)25/h2-11,29H,1H3.
What are the key properties of (2,4-dichlorophenyl)-[3-(methylamino)-6-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone?
(2,4-dichlorophenyl)-[3-(methylamino)-6-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone has a molecular weight of 464.27 g/mol, XLogP of 7.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[3-(methylamino)-6-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 59691962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).