1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

C19H18ClF3N2O3 — CID 171296071

About 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171296071) has the molecular formula C19H18ClF3N2O3 and a molecular weight of 414.81 g/mol. Its IUPAC name is 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

• Compound Name: 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
• PubChem CID: 171296071
• Molecular Formula: C19H18ClF3N2O3
• Molecular Weight: 414.81 g/mol
• Exact Mass: 414.10
• IUPAC Name: 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
• SMILES: FC(F)(F)Oc1ccc([C@H](c2cc3c(cc2Cl)OCO3)N2CCNCC2)cc1
• InChI: InChI=1S/C19H18ClF3N2O3/c20-15-10-17-16(26-11-27-17)9-14(15)18(25-7-5-24-6-8-25)12-1-3-13(4-2-12)28-19(21,22)23/h1-4,9-10,18,24H,5-8,11H2/t18-/m1/s1
• InChIKey: SDYQUMKTHPPHRL-GOSISDBHSA-N
• XLogP: 3.96
• TPSA: 42.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.81
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?

The IUPAC name of 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171296071) is 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

What is the SMILES notation for 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?

The canonical SMILES for 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is FC(F)(F)Oc1ccc([C@H](c2cc3c(cc2Cl)OCO3)N2CCNCC2)cc1.

What is the InChIKey of 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?

The InChIKey is SDYQUMKTHPPHRL-GOSISDBHSA-N. The full InChI is InChI=1S/C19H18ClF3N2O3/c20-15-10-17-16(26-11-27-17)9-14(15)18(25-7-5-24-6-8-25)12-1-3-13(4-2-12)28-19(21,22)23/h1-4,9-10,18,24H,5-8,11H2/t18-/m1/s1.

What are the key properties of 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?

1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 414.81 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171296071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).