2,3-dibromo-6-methoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride

C19H21Br2Cl2F3N2O3 — CID 171296314

About 2,3-dibromo-6-methoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride

2,3-dibromo-6-methoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride (PubChem CID 171296314) has the molecular formula C19H21Br2Cl2F3N2O3 and a molecular weight of 613.10 g/mol. Its IUPAC name is 2,3-dibromo-6-methoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride.

Molecular Properties

• Compound Name: 2,3-dibromo-6-methoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
• PubChem CID: 171296314
• Molecular Formula: C19H21Br2Cl2F3N2O3
• Molecular Weight: 613.10 g/mol
• Exact Mass: 609.92
• IUPAC Name: 2,3-dibromo-6-methoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
• SMILES: COc1cc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(Br)c(Br)c1O.Cl.Cl
• InChI: InChI=1S/C19H19Br2F3N2O3.2ClH/c1-28-14-10-13(15(20)16(21)18(14)27)17(26-8-6-25-7-9-26)11-2-4-12(5-3-11)29-19(22,23)24;;/h2-5,10,17,25,27H,6-9H2,1H3;2*1H/t17-;;/m1../s1
• InChIKey: MYVDRIVMGIOCHR-ZEECNFPPSA-N
• XLogP: 5.66
• TPSA: 53.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.10
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-6-methoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?

The IUPAC name of 2,3-dibromo-6-methoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride (CID 171296314) is 2,3-dibromo-6-methoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride.

What is the SMILES notation for 2,3-dibromo-6-methoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?

The canonical SMILES for 2,3-dibromo-6-methoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride is COc1cc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(Br)c(Br)c1O.Cl.Cl.

What is the InChIKey of 2,3-dibromo-6-methoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?

The InChIKey is MYVDRIVMGIOCHR-ZEECNFPPSA-N. The full InChI is InChI=1S/C19H19Br2F3N2O3.2ClH/c1-28-14-10-13(15(20)16(21)18(14)27)17(26-8-6-25-7-9-26)11-2-4-12(5-3-11)29-19(22,23)24;;/h2-5,10,17,25,27H,6-9H2,1H3;2*1H/t17-;;/m1../s1.

What are the key properties of 2,3-dibromo-6-methoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?

2,3-dibromo-6-methoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride has a molecular weight of 613.10 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dibromo-6-methoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride is sourced from PubChem (CID 171296314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).