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

C₂₁H₁₇F₅N₄O — CID 171759029

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

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 171759029) has the molecular formula C₂₁H₁₇F₅N₄O and a molecular weight of 436.38 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 171759029
• Molecular Formula: C₂₁H₁₇F₅N₄O
• Molecular Weight: 436.38 g/mol
• Exact Mass: 436.13
• IUPAC Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
• SMILES: O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc(F)cc3)(C1)C2
• InChI: InChI=1S/C21H17F5N4O/c22-14-3-1-13(2-4-14)18-8-19(9-18,10-18)21(25,26)20(31,11-30-12-27-28-29-30)16-6-5-15(23)7-17(16)24/h1-7,12,31H,8-11H2/t18?,19?,20-/m0/s1
• InChIKey: SWHSSBDHCHBWBZ-MHJFOBGBSA-N
• XLogP: 3.74
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.38
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol (CID 171759029) is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol.

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

The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol is O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc(F)cc3)(C1)C2.

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

The InChIKey is SWHSSBDHCHBWBZ-MHJFOBGBSA-N. The full InChI is InChI=1S/C21H17F5N4O/c22-14-3-1-13(2-4-14)18-8-19(9-18,10-18)21(25,26)20(31,11-30-12-27-28-29-30)16-6-5-15(23)7-17(16)24/h1-7,12,31H,8-11H2/t18?,19?,20-/m0/s1.

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

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 436.38 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 171759029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171759029 — identifiers, structure, computed properties (public domain)

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