1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine

C13H15ClF3N3O2 — CID 171303726

IUPAC1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine
SMILESO=[N+]([O-])c1ccc(Cl)cc1[C@@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H15ClF3N3O2/c14-9-1-2-11(20(21)22)10(7-9)12(8-13(15,16)17)19-5-3-18-4-6-19/h1-2,7,12,18H,3-6,8H2/t12-/m1/s1
InChIKeyXIGXIIYZEGJBJN-GFCCVEGCSA-N
MW337.73 g/mol
LogP3.15
Rot. Bonds4

About 1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine

1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine (PubChem CID 171303726) has the molecular formula C13H15ClF3N3O2 and a molecular weight of 337.73 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine
PubChem CID171303726
Molecular FormulaC13H15ClF3N3O2
Molecular Weight337.73 g/mol
Exact Mass337.08
IUPAC Name1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine
SMILESO=[N+]([O-])c1ccc(Cl)cc1[C@@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H15ClF3N3O2/c14-9-1-2-11(20(21)22)10(7-9)12(8-13(15,16)17)19-5-3-18-4-6-19/h1-2,7,12,18H,3-6,8H2/t12-/m1/s1
InChIKeyXIGXIIYZEGJBJN-GFCCVEGCSA-N
XLogP3.15
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 53.15
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

1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302738
1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171278413
1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine
CID 171291021
1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163680
1-[(1S)-3,3,3-trifluoro-1-(4-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302742
(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171190087
(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190088
1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302783
1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303036
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171278418
1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303000
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302824

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine?
The IUPAC name of 1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine (CID 171303726) is 1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine is O=[N+]([O-])c1ccc(Cl)cc1[C@@H](CC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine?
The InChIKey is XIGXIIYZEGJBJN-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15ClF3N3O2/c14-9-1-2-11(20(21)22)10(7-9)12(8-13(15,16)17)19-5-3-18-4-6-19/h1-2,7,12,18H,3-6,8H2/t12-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine?
1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine has a molecular weight of 337.73 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine is sourced from PubChem (CID 171303726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).