2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol

C24H20ClF6N3O2 — CID 171759266

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

2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol (PubChem CID 171759266) has the molecular formula C24H20ClF6N3O2 and a molecular weight of 531.88 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
• PubChem CID: 171759266
• Molecular Formula: C24H20ClF6N3O2
• Molecular Weight: 531.88 g/mol
• Exact Mass: 531.11
• IUPAC Name: 2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
• SMILES: OC(Cn1cncn1)(c1ccc(Cl)cc1F)C(F)(F)C12CC(c3ccc(OCC(F)(F)F)cc3)(C1)C2
• InChI: InChI=1S/C24H20ClF6N3O2/c25-16-3-6-18(19(26)7-16)22(35,11-34-14-32-13-33-34)24(30,31)21-8-20(9-21,10-21)15-1-4-17(5-2-15)36-12-23(27,28)29/h1-7,13-14,35H,8-12H2
• InChIKey: BMWIVTOSWSQTJD-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 60.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.88
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol (CID 171759266) is 2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol.

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

The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is OC(Cn1cncn1)(c1ccc(Cl)cc1F)C(F)(F)C12CC(c3ccc(OCC(F)(F)F)cc3)(C1)C2.

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

The InChIKey is BMWIVTOSWSQTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF6N3O2/c25-16-3-6-18(19(26)7-16)22(35,11-34-14-32-13-33-34)24(30,31)21-8-20(9-21,10-21)15-1-4-17(5-2-15)36-12-23(27,28)29/h1-7,13-14,35H,8-12H2.

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

2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol has a molecular weight of 531.88 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is sourced from PubChem (CID 171759266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).