1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride

C13H18Cl2F3N3O2 — CID 171303263

IUPAC1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cccc([C@@H](CC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C13H16F3N3O2.2ClH/c14-13(15,16)9-12(18-6-4-17-5-7-18)10-2-1-3-11(8-10)19(20)21;;/h1-3,8,12,17H,4-7,9H2;2*1H/t12-;;/m1../s1
InChIKeySEAMFTUILCULFH-CURYUGHLSA-N
MW376.21 g/mol
LogP3.34
Rot. Bonds4

About 1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride

1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride (PubChem CID 171303263) has the molecular formula C13H18Cl2F3N3O2 and a molecular weight of 376.21 g/mol. Its IUPAC name is 1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride
PubChem CID171303263
Molecular FormulaC13H18Cl2F3N3O2
Molecular Weight376.21 g/mol
Exact Mass375.07
IUPAC Name1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cccc([C@@H](CC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C13H16F3N3O2.2ClH/c14-13(15,16)9-12(18-6-4-17-5-7-18)10-2-1-3-11(8-10)19(20)21;;/h1-3,8,12,17H,4-7,9H2;2*1H/t12-;;/m1../s1
InChIKeySEAMFTUILCULFH-CURYUGHLSA-N
XLogP3.34
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.34
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-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine
CID 171272406
1-[1-(3-nitrophenyl)propyl]piperazine
CID 54914405
1-[(1R)-1-(3-nitrophenyl)propyl]piperazine
CID 93464473
(2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol
CID 171182862
1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303761
(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306497
1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine
CID 171272408
1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302783
1-[(1S)-3,3,3-trifluoro-1-(3-methylphenyl)propyl]piperazine
CID 171166539
1-[(1R)-3,3,3-trifluoro-1-phenylpropyl]piperazine;hydrochloride
CID 171172722
1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285033
3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile
CID 171303452

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride (CID 171303263) is 1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cccc([C@@H](CC(F)(F)F)N2CCNCC2)c1.
What is the InChIKey of 1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride?
The InChIKey is SEAMFTUILCULFH-CURYUGHLSA-N. The full InChI is InChI=1S/C13H16F3N3O2.2ClH/c14-13(15,16)9-12(18-6-4-17-5-7-18)10-2-1-3-11(8-10)19(20)21;;/h1-3,8,12,17H,4-7,9H2;2*1H/t12-;;/m1../s1.
What are the key properties of 1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride?
1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride has a molecular weight of 376.21 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).