1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

C19H17F5N2O3 — CID 171291908

About 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171291908) has the molecular formula C19H17F5N2O3 and a molecular weight of 416.35 g/mol. Its IUPAC name is 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

• Compound Name: 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
• PubChem CID: 171291908
• Molecular Formula: C19H17F5N2O3
• Molecular Weight: 416.35 g/mol
• Exact Mass: 416.12
• IUPAC Name: 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
• SMILES: FC(F)(F)Oc1ccc([C@H](c2cccc3c2OC(F)(F)O3)N2CCNCC2)cc1
• InChI: InChI=1S/C19H17F5N2O3/c20-18(21,22)27-13-6-4-12(5-7-13)16(26-10-8-25-9-11-26)14-2-1-3-15-17(14)29-19(23,24)28-15/h1-7,16,25H,8-11H2/t16-/m1/s1
• InChIKey: MSPTWYFPPOPBQA-MRXNPFEDSA-N
• XLogP: 3.90
• TPSA: 42.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.35
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?

The IUPAC name of 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171291908) is 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

What is the SMILES notation for 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?

The canonical SMILES for 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is FC(F)(F)Oc1ccc([C@H](c2cccc3c2OC(F)(F)O3)N2CCNCC2)cc1.

What is the InChIKey of 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?

The InChIKey is MSPTWYFPPOPBQA-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17F5N2O3/c20-18(21,22)27-13-6-4-12(5-7-13)16(26-10-8-25-9-11-26)14-2-1-3-15-17(14)29-19(23,24)28-15/h1-7,16,25H,8-11H2/t16-/m1/s1.

What are the key properties of 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?

1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 416.35 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171291908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).