N-[[6-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline

C19H12F7N5O2 — CID 118452488

About N-[[6-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline

N-[[6-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline (PubChem CID 118452488) has the molecular formula C19H12F7N5O2 and a molecular weight of 475.32 g/mol. Its IUPAC name is N-[[6-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: N-[[6-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline
• PubChem CID: 118452488
• Molecular Formula: C19H12F7N5O2
• Molecular Weight: 475.32 g/mol
• Exact Mass: 475.09
• IUPAC Name: N-[[6-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline
• SMILES: Fc1cc2oc(-c3nn[nH]n3)cc2cc1CNc1ccc(OCC(F)(F)F)c(C(F)(F)F)c1
• InChI: InChI=1S/C19H12F7N5O2/c20-13-6-15-9(4-16(33-15)17-28-30-31-29-17)3-10(13)7-27-11-1-2-14(32-8-18(21,22)23)12(5-11)19(24,25)26/h1-6,27H,7-8H2,(H,28,29,30,31)
• InChIKey: LCFYNYVJXXZKQY-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 88.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.32
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline?

The IUPAC name of N-[[6-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline (CID 118452488) is N-[[6-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline.

What is the SMILES notation for N-[[6-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline?

The canonical SMILES for N-[[6-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline is Fc1cc2oc(-c3nn[nH]n3)cc2cc1CNc1ccc(OCC(F)(F)F)c(C(F)(F)F)c1.

What is the InChIKey of N-[[6-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline?

The InChIKey is LCFYNYVJXXZKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F7N5O2/c20-13-6-15-9(4-16(33-15)17-28-30-31-29-17)3-10(13)7-27-11-1-2-14(32-8-18(21,22)23)12(5-11)19(24,25)26/h1-6,27H,7-8H2,(H,28,29,30,31).

What are the key properties of N-[[6-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline?

N-[[6-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline has a molecular weight of 475.32 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 118452488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).