1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride

C14H20Cl2F3N3O2 — CID 171302315

IUPAC1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1
InChIInChI=1S/C14H18F3N3O2.2ClH/c15-14(16,17)6-5-13(19-9-7-18-8-10-19)11-1-3-12(4-2-11)20(21)22;;/h1-4,13,18H,5-10H2;2*1H/t13-;;/m0../s1
InChIKeyBLBDMJLCHJSXSZ-GXKRWWSZSA-N
MW390.23 g/mol
LogP3.73
Rot. Bonds5

About 1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride

1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride (PubChem CID 171302315) has the molecular formula C14H20Cl2F3N3O2 and a molecular weight of 390.23 g/mol. Its IUPAC name is 1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
PubChem CID171302315
Molecular FormulaC14H20Cl2F3N3O2
Molecular Weight390.23 g/mol
Exact Mass389.09
IUPAC Name1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1
InChIInChI=1S/C14H18F3N3O2.2ClH/c15-14(16,17)6-5-13(19-9-7-18-8-10-19)11-1-3-12(4-2-11)20(21)22;;/h1-4,13,18H,5-10H2;2*1H/t13-;;/m0../s1
InChIKeyBLBDMJLCHJSXSZ-GXKRWWSZSA-N
XLogP3.73
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.73
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)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine
CID 171303278
1-[(1S)-4,4,4-trifluoro-1-(4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171302367
1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride
CID 171163757
2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171303374
1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride
CID 171303015
1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride
CID 171304179
1-[(1S)-4,4,4-trifluoro-1-[4-(trifluoromethyl)phenyl]butyl]piperazine
CID 171162914
1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine
CID 171162701
1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride
CID 171302323
1-[(1R)-1-(4-ethylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303945
1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303263
1-[(1R)-1-(4-ethylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171173138

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride (CID 171302315) is 1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1.
What is the InChIKey of 1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride?
The InChIKey is BLBDMJLCHJSXSZ-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H18F3N3O2.2ClH/c15-14(16,17)6-5-13(19-9-7-18-8-10-19)11-1-3-12(4-2-11)20(21)22;;/h1-4,13,18H,5-10H2;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride?
1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride has a molecular weight of 390.23 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).