2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)-1-[3-[3-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol

C23H19F7N4O2 — CID 171759147

About 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)-1-[3-[3-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol

2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)-1-[3-[3-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol (PubChem CID 171759147) has the molecular formula C23H19F7N4O2 and a molecular weight of 516.42 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)-1-[3-[3-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)-1-[3-[3-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
• PubChem CID: 171759147
• Molecular Formula: C23H19F7N4O2
• Molecular Weight: 516.42 g/mol
• Exact Mass: 516.14
• IUPAC Name: 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)-1-[3-[3-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
• SMILES: OC(Cn1ncnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3cccc(OCC(F)(F)F)c3)(C1)C2
• InChI: InChI=1S/C23H19F7N4O2/c24-15-4-5-17(18(25)7-15)21(35,11-34-32-13-31-33-34)23(29,30)20-8-19(9-20,10-20)14-2-1-3-16(6-14)36-12-22(26,27)28/h1-7,13,35H,8-12H2
• InChIKey: MRGZEUPXXHCNSR-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.42
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)-1-[3-[3-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)-1-[3-[3-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol (CID 171759147) is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)-1-[3-[3-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)-1-[3-[3-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)-1-[3-[3-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is OC(Cn1ncnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3cccc(OCC(F)(F)F)c3)(C1)C2.

What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)-1-[3-[3-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?

The InChIKey is MRGZEUPXXHCNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F7N4O2/c24-15-4-5-17(18(25)7-15)21(35,11-34-32-13-31-33-34)23(29,30)20-8-19(9-20,10-20)14-2-1-3-16(6-14)36-12-22(26,27)28/h1-7,13,35H,8-12H2.

What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)-1-[3-[3-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?

2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)-1-[3-[3-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol has a molecular weight of 516.42 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)-1-[3-[3-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is sourced from PubChem (CID 171759147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).