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

C18H20Cl2F3N3O3 — CID 171272639

IUPAC1-[(S)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccccc1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C18H18F3N3O3.2ClH/c19-18(20,21)27-14-7-5-13(6-8-14)17(23-11-9-22-10-12-23)15-3-1-2-4-16(15)24(25)26;;/h1-8,17,22H,9-12H2;2*1H/t17-;;/m0../s1
InChIKeyAWSWCSUFTAAOOG-RMRYJAPISA-N
MW454.28 g/mol
LogP4.33
Rot. Bonds5

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

1-[(S)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171272639) has the molecular formula C18H20Cl2F3N3O3 and a molecular weight of 454.28 g/mol. Its IUPAC name is 1-[(S)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171272639
Molecular FormulaC18H20Cl2F3N3O3
Molecular Weight454.28 g/mol
Exact Mass453.08
IUPAC Name1-[(S)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccccc1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C18H18F3N3O3.2ClH/c19-18(20,21)27-14-7-5-13(6-8-14)17(23-11-9-22-10-12-23)15-3-1-2-4-16(15)24(25)26;;/h1-8,17,22H,9-12H2;2*1H/t17-;;/m0../s1
InChIKeyAWSWCSUFTAAOOG-RMRYJAPISA-N
XLogP4.33
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 54.33
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-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171285266
1-[(S)-[2-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280478
2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride
CID 171288065
1-[(R)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286916
1-[(S)-(2-chloro-5-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171278654
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
3-methyl-2-nitro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171301661
6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171299221
3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
CID 171274700
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
1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171277243

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171272639) is 1-[(S)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccccc1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.
What is the InChIKey of 1-[(S)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is AWSWCSUFTAAOOG-RMRYJAPISA-N. The full InChI is InChI=1S/C18H18F3N3O3.2ClH/c19-18(20,21)27-14-7-5-13(6-8-14)17(23-11-9-22-10-12-23)15-3-1-2-4-16(15)24(25)26;;/h1-8,17,22H,9-12H2;2*1H/t17-;;/m0../s1.
What are the key properties of 1-[(S)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(S)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 454.28 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171272639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).