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

C18H19Cl3F3N3O3 — CID 171278654

IUPAC1-[(S)-(2-chloro-5-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(Cl)c([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1
InChIInChI=1S/C18H17ClF3N3O3.2ClH/c19-16-6-3-13(25(26)27)11-15(16)17(24-9-7-23-8-10-24)12-1-4-14(5-2-12)28-18(20,21)22;;/h1-6,11,17,23H,7-10H2;2*1H/t17-;;/m0../s1
InChIKeyUUCFZTGJNZPKAM-RMRYJAPISA-N
MW488.72 g/mol
LogP4.99
Rot. Bonds5

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

1-[(S)-(2-chloro-5-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171278654) has the molecular formula C18H19Cl3F3N3O3 and a molecular weight of 488.72 g/mol. Its IUPAC name is 1-[(S)-(2-chloro-5-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(2-chloro-5-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171278654
Molecular FormulaC18H19Cl3F3N3O3
Molecular Weight488.72 g/mol
Exact Mass487.04
IUPAC Name1-[(S)-(2-chloro-5-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(Cl)c([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1
InChIInChI=1S/C18H17ClF3N3O3.2ClH/c19-16-6-3-13(25(26)27)11-15(16)17(24-9-7-23-8-10-24)12-1-4-14(5-2-12)28-18(20,21)22;;/h1-6,11,17,23H,7-10H2;2*1H/t17-;;/m0../s1
InChIKeyUUCFZTGJNZPKAM-RMRYJAPISA-N
XLogP4.99
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.72
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171288571
1-[(S)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171272639
1-[(R)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171285266
1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171294618
1-[(R)-(5-chloro-2-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171288093
1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296071
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302783
3-methyl-2-nitro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171301661
1-[(R)-(2-bromo-4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171289399
2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride
CID 171288065
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-chloro-5-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(2-chloro-5-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171278654) is 1-[(S)-(2-chloro-5-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(2-chloro-5-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(2-chloro-5-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc(Cl)c([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1.
What is the InChIKey of 1-[(S)-(2-chloro-5-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is UUCFZTGJNZPKAM-RMRYJAPISA-N. The full InChI is InChI=1S/C18H17ClF3N3O3.2ClH/c19-16-6-3-13(25(26)27)11-15(16)17(24-9-7-23-8-10-24)12-1-4-14(5-2-12)28-18(20,21)22;;/h1-6,11,17,23H,7-10H2;2*1H/t17-;;/m0../s1.
What are the key properties of 1-[(S)-(2-chloro-5-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(S)-(2-chloro-5-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 488.72 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-chloro-5-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171278654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).