1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

C20H24BrCl2F3N2O2 — CID 171278489

IUPAC1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCCOc1ccc(Br)cc1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C20H22BrF3N2O2.2ClH/c1-2-27-18-8-5-15(21)13-17(18)19(26-11-9-25-10-12-26)14-3-6-16(7-4-14)28-20(22,23)24;;/h3-8,13,19,25H,2,9-12H2,1H3;2*1H/t19-;;/m0../s1
InChIKeyJHLCHHYTAKCQIA-TXEPZDRESA-N
MW532.23 g/mol
LogP5.58
Rot. Bonds6

About 1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171278489) has the molecular formula C20H24BrCl2F3N2O2 and a molecular weight of 532.23 g/mol. Its IUPAC name is 1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171278489
Molecular FormulaC20H24BrCl2F3N2O2
Molecular Weight532.23 g/mol
Exact Mass530.04
IUPAC Name1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCCOc1ccc(Br)cc1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C20H22BrF3N2O2.2ClH/c1-2-27-18-8-5-15(21)13-17(18)19(26-11-9-25-10-12-26)14-3-6-16(7-4-14)28-20(22,23)24;;/h3-8,13,19,25H,2,9-12H2,1H3;2*1H/t19-;;/m0../s1
InChIKeyJHLCHHYTAKCQIA-TXEPZDRESA-N
XLogP5.58
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.23
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171283619
1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280909
2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171291752
1-[(S)-(2-ethoxynaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171282409
2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272161
1-[(R)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286916
1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275499
1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171290705
1-[(S)-[2-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280478
5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole
CID 171290955
4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride
CID 171301901
1-[(R)-(2,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287396

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171278489) is 1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is CCOc1ccc(Br)cc1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is JHLCHHYTAKCQIA-TXEPZDRESA-N. The full InChI is InChI=1S/C20H22BrF3N2O2.2ClH/c1-2-27-18-8-5-15(21)13-17(18)19(26-11-9-25-10-12-26)14-3-6-16(7-4-14)28-20(22,23)24;;/h3-8,13,19,25H,2,9-12H2,1H3;2*1H/t19-;;/m0../s1.
What are the key properties of 1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 532.23 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171278489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).