3-[(E)-1-(3-bromonaphthalen-2-yl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)benzo[f][1]benzofuran

C26H13BrF6O — CID 166068183

About 3-[(E)-1-(3-bromonaphthalen-2-yl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)benzo[f][1]benzofuran

3-[(E)-1-(3-bromonaphthalen-2-yl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)benzo[f][1]benzofuran (PubChem CID 166068183) has the molecular formula C26H13BrF6O and a molecular weight of 535.28 g/mol. Its IUPAC name is 3-[(E)-1-(3-bromonaphthalen-2-yl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)benzo[f][1]benzofuran.

Molecular Properties

• Compound Name: 3-[(E)-1-(3-bromonaphthalen-2-yl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)benzo[f][1]benzofuran
• PubChem CID: 166068183
• Molecular Formula: C26H13BrF6O
• Molecular Weight: 535.28 g/mol
• Exact Mass: 534.01
• IUPAC Name: 3-[(E)-1-(3-bromonaphthalen-2-yl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)benzo[f][1]benzofuran
• SMILES: FC(F)(F)/C(=C/c1cc2ccccc2cc1Br)c1c(C(F)(F)F)oc2cc3ccccc3cc12
• InChI: InChI=1S/C26H13BrF6O/c27-21-12-16-7-3-1-5-14(16)9-18(21)11-20(25(28,29)30)23-19-10-15-6-2-4-8-17(15)13-22(19)34-24(23)26(31,32)33/h1-13H/b20-11+
• InChIKey: YULHLLPYSIQSNV-RGVLZGJSSA-N
• XLogP: 9.62
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.28
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-(3-bromonaphthalen-2-yl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)benzo[f][1]benzofuran?

The IUPAC name of 3-[(E)-1-(3-bromonaphthalen-2-yl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)benzo[f][1]benzofuran (CID 166068183) is 3-[(E)-1-(3-bromonaphthalen-2-yl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)benzo[f][1]benzofuran.

What is the SMILES notation for 3-[(E)-1-(3-bromonaphthalen-2-yl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)benzo[f][1]benzofuran?

The canonical SMILES for 3-[(E)-1-(3-bromonaphthalen-2-yl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)benzo[f][1]benzofuran is FC(F)(F)/C(=C/c1cc2ccccc2cc1Br)c1c(C(F)(F)F)oc2cc3ccccc3cc12.

What is the InChIKey of 3-[(E)-1-(3-bromonaphthalen-2-yl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)benzo[f][1]benzofuran?

The InChIKey is YULHLLPYSIQSNV-RGVLZGJSSA-N. The full InChI is InChI=1S/C26H13BrF6O/c27-21-12-16-7-3-1-5-14(16)9-18(21)11-20(25(28,29)30)23-19-10-15-6-2-4-8-17(15)13-22(19)34-24(23)26(31,32)33/h1-13H/b20-11+.

What are the key properties of 3-[(E)-1-(3-bromonaphthalen-2-yl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)benzo[f][1]benzofuran?

3-[(E)-1-(3-bromonaphthalen-2-yl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)benzo[f][1]benzofuran has a molecular weight of 535.28 g/mol, XLogP of 9.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-1-(3-bromonaphthalen-2-yl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)benzo[f][1]benzofuran is sourced from PubChem (CID 166068183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).