1-[(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine

C19H16ClF7N2O — CID 171292601

About 1-[(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-[(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171292601) has the molecular formula C19H16ClF7N2O and a molecular weight of 456.79 g/mol. Its IUPAC name is 1-[(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

• Compound Name: 1-[(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
• PubChem CID: 171292601
• Molecular Formula: C19H16ClF7N2O
• Molecular Weight: 456.79 g/mol
• Exact Mass: 456.08
• IUPAC Name: 1-[(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
• SMILES: Fc1c(Cl)ccc(C(F)(F)F)c1[C@@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
• InChI: InChI=1S/C19H16ClF7N2O/c20-14-6-5-13(18(22,23)24)15(16(14)21)17(29-9-7-28-8-10-29)11-1-3-12(4-2-11)30-19(25,26)27/h1-6,17,28H,7-10H2/t17-/m1/s1
• InChIKey: BSZBEFFCKMXXJU-QGZVFWFLSA-N
• XLogP: 5.39
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.79
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine?

The IUPAC name of 1-[(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171292601) is 1-[(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

What is the SMILES notation for 1-[(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine?

The canonical SMILES for 1-[(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine is Fc1c(Cl)ccc(C(F)(F)F)c1[C@@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.

What is the InChIKey of 1-[(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine?

The InChIKey is BSZBEFFCKMXXJU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16ClF7N2O/c20-14-6-5-13(18(22,23)24)15(16(14)21)17(29-9-7-28-8-10-29)11-1-3-12(4-2-11)30-19(25,26)27/h1-6,17,28H,7-10H2/t17-/m1/s1.

What are the key properties of 1-[(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine?

1-[(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 456.79 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171292601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).