3-[5,7-dichloro-2-(tribromomethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one

C16H7Br3Cl2F3NO2 — CID 18408348

IUPAC3-[5,7-dichloro-2-(tribromomethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
SMILESCn1c(C(F)(F)F)ccc(-c2c(Cl)cc(Cl)c3oc(C(Br)(Br)Br)cc23)c1=O
InChIInChI=1S/C16H7Br3Cl2F3NO2/c1-25-10(16(22,23)24)3-2-6(14(25)26)12-7-4-11(15(17,18)19)27-13(7)9(21)5-8(12)20/h2-5H,1H3
InChIKeySPPSFYMQLREKPF-UHFFFAOYSA-N
MW612.85 g/mol
LogP7.42
Rot. Bonds1

About 3-[5,7-dichloro-2-(tribromomethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one

3-[5,7-dichloro-2-(tribromomethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one (PubChem CID 18408348) has the molecular formula C16H7Br3Cl2F3NO2 and a molecular weight of 612.85 g/mol. Its IUPAC name is 3-[5,7-dichloro-2-(tribromomethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[5,7-dichloro-2-(tribromomethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
PubChem CID18408348
Molecular FormulaC16H7Br3Cl2F3NO2
Molecular Weight612.85 g/mol
Exact Mass608.74
IUPAC Name3-[5,7-dichloro-2-(tribromomethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
SMILESCn1c(C(F)(F)F)ccc(-c2c(Cl)cc(Cl)c3oc(C(Br)(Br)Br)cc23)c1=O
InChIInChI=1S/C16H7Br3Cl2F3NO2/c1-25-10(16(22,23)24)3-2-6(14(25)26)12-7-4-11(15(17,18)19)27-13(7)9(21)5-8(12)20/h2-5H,1H3
InChIKeySPPSFYMQLREKPF-UHFFFAOYSA-N
XLogP7.42
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.85
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dichloro-2-(tribromomethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-[5,7-dichloro-2-(tribromomethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one (CID 18408348) is 3-[5,7-dichloro-2-(tribromomethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-[5,7-dichloro-2-(tribromomethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-[5,7-dichloro-2-(tribromomethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one is Cn1c(C(F)(F)F)ccc(-c2c(Cl)cc(Cl)c3oc(C(Br)(Br)Br)cc23)c1=O.
What is the InChIKey of 3-[5,7-dichloro-2-(tribromomethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is SPPSFYMQLREKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Br3Cl2F3NO2/c1-25-10(16(22,23)24)3-2-6(14(25)26)12-7-4-11(15(17,18)19)27-13(7)9(21)5-8(12)20/h2-5H,1H3.
What are the key properties of 3-[5,7-dichloro-2-(tribromomethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
3-[5,7-dichloro-2-(tribromomethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 612.85 g/mol, XLogP of 7.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-dichloro-2-(tribromomethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 18408348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).