1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

C18H19Cl4F3N2O — CID 171288571

IUPAC1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccc([C@H](c2cc(Cl)ccc2Cl)N2CCNCC2)cc1
InChIInChI=1S/C18H17Cl2F3N2O.2ClH/c19-13-3-6-16(20)15(11-13)17(25-9-7-24-8-10-25)12-1-4-14(5-2-12)26-18(21,22)23;;/h1-6,11,17,24H,7-10H2;2*1H/t17-;;/m1../s1
InChIKeyXRVCMVZPRIJTQB-ZEECNFPPSA-N
MW478.17 g/mol
LogP5.73
Rot. Bonds4

About 1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171288571) has the molecular formula C18H19Cl4F3N2O and a molecular weight of 478.17 g/mol. Its IUPAC name is 1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171288571
Molecular FormulaC18H19Cl4F3N2O
Molecular Weight478.17 g/mol
Exact Mass476.02
IUPAC Name1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccc([C@H](c2cc(Cl)ccc2Cl)N2CCNCC2)cc1
InChIInChI=1S/C18H17Cl2F3N2O.2ClH/c19-13-3-6-16(20)15(11-13)17(25-9-7-24-8-10-25)12-1-4-14(5-2-12)26-18(21,22)23;;/h1-6,11,17,24H,7-10H2;2*1H/t17-;;/m1../s1
InChIKeyXRVCMVZPRIJTQB-ZEECNFPPSA-N
XLogP5.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.17
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(5-chloro-2-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171288093
1-[(R)-(2-bromo-4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171289399
1-[(S)-(2-chloro-5-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171278654
1-[(R)-[2-fluoro-5-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296726
1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171294618
1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296071
6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171299581
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171292758
1-[(2,5-dichlorophenyl)-(4-methylphenyl)methyl]piperazine
CID 4738696
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171273086

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171288571) is 1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)Oc1ccc([C@H](c2cc(Cl)ccc2Cl)N2CCNCC2)cc1.
What is the InChIKey of 1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is XRVCMVZPRIJTQB-ZEECNFPPSA-N. The full InChI is InChI=1S/C18H17Cl2F3N2O.2ClH/c19-13-3-6-16(20)15(11-13)17(25-9-7-24-8-10-25)12-1-4-14(5-2-12)26-18(21,22)23;;/h1-6,11,17,24H,7-10H2;2*1H/t17-;;/m1../s1.
What are the key properties of 1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 478.17 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171288571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).