1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride

C13H17Cl3F3N3O2 — CID 171302783

IUPAC1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(Cl)c([C@H](CC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C13H15ClF3N3O2.2ClH/c14-11-2-1-9(20(21)22)7-10(11)12(8-13(15,16)17)19-5-3-18-4-6-19;;/h1-2,7,12,18H,3-6,8H2;2*1H/t12-;;/m0../s1
InChIKeyYFCBSEBLVNTFOW-LTCKWSDVSA-N
MW410.65 g/mol
LogP3.99
Rot. Bonds4

About 1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride

1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride (PubChem CID 171302783) has the molecular formula C13H17Cl3F3N3O2 and a molecular weight of 410.65 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
PubChem CID171302783
Molecular FormulaC13H17Cl3F3N3O2
Molecular Weight410.65 g/mol
Exact Mass409.03
IUPAC Name1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(Cl)c([C@H](CC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C13H15ClF3N3O2.2ClH/c14-11-2-1-9(20(21)22)7-10(11)12(8-13(15,16)17)19-5-3-18-4-6-19;;/h1-2,7,12,18H,3-6,8H2;2*1H/t12-;;/m0../s1
InChIKeyYFCBSEBLVNTFOW-LTCKWSDVSA-N
XLogP3.99
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.65
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306863
1-[(1R)-1-(2-chloro-5-nitrophenyl)-2-cyclopropylethyl]piperazine
CID 171291282
1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171291291
1-[(1R)-1-(5-bromo-2-chlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303608
1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302738
1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303263
1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine
CID 171309205
1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171303726
1-[(1S)-3,3,3-trifluoro-1-(4-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302742
1-[(S)-(2-chloro-5-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171278654
1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303036
1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171302315

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride (CID 171302783) is 1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc(Cl)c([C@H](CC(F)(F)F)N2CCNCC2)c1.
What is the InChIKey of 1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The InChIKey is YFCBSEBLVNTFOW-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H15ClF3N3O2.2ClH/c14-11-2-1-9(20(21)22)7-10(11)12(8-13(15,16)17)19-5-3-18-4-6-19;;/h1-2,7,12,18H,3-6,8H2;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride has a molecular weight of 410.65 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).