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

C22H18F6N4O2 — CID 171759057

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

1-[3-[4-(difluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 171759057) has the molecular formula C22H18F6N4O2 and a molecular weight of 484.40 g/mol. Its IUPAC name is 1-[3-[4-(difluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-(difluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 171759057
• Molecular Formula: C22H18F6N4O2
• Molecular Weight: 484.40 g/mol
• Exact Mass: 484.13
• IUPAC Name: 1-[3-[4-(difluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• SMILES: OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc(OC(F)F)cc3)(C1)C2
• InChI: InChI=1S/C22H18F6N4O2/c23-14-3-6-16(17(24)7-14)21(33,11-32-12-29-30-31-32)22(27,28)20-8-19(9-20,10-20)13-1-4-15(5-2-13)34-18(25)26/h1-7,12,18,33H,8-11H2
• InChIKey: VVLAOBCVKFANGK-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.40
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-(difluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 171759057) is 1-[3-[4-(difluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

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

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

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

The InChIKey is VVLAOBCVKFANGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N4O2/c23-14-3-6-16(17(24)7-14)21(33,11-32-12-29-30-31-32)22(27,28)20-8-19(9-20,10-20)13-1-4-15(5-2-13)34-18(25)26/h1-7,12,18,33H,8-11H2.

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

1-[3-[4-(difluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 484.40 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(difluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 171759057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).