1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride

C14H20Cl2F3N3O2 — CID 171303761

IUPAC1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride
SMILESCc1ccc([C@@H](CC(F)(F)F)N2CCNCC2)cc1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C14H18F3N3O2.2ClH/c1-10-2-3-11(8-12(10)20(21)22)13(9-14(15,16)17)19-6-4-18-5-7-19;;/h2-3,8,13,18H,4-7,9H2,1H3;2*1H/t13-;;/m1../s1
InChIKeyVAMGBZWAQLBNAS-FFXKMJQXSA-N
MW390.23 g/mol
LogP3.65
Rot. Bonds4

About 1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride

1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride (PubChem CID 171303761) has the molecular formula C14H20Cl2F3N3O2 and a molecular weight of 390.23 g/mol. Its IUPAC name is 1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride
PubChem CID171303761
Molecular FormulaC14H20Cl2F3N3O2
Molecular Weight390.23 g/mol
Exact Mass389.09
IUPAC Name1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride
SMILESCc1ccc([C@@H](CC(F)(F)F)N2CCNCC2)cc1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C14H18F3N3O2.2ClH/c1-10-2-3-11(8-12(10)20(21)22)13(9-14(15,16)17)19-6-4-18-5-7-19;;/h2-3,8,13,18H,4-7,9H2,1H3;2*1H/t13-;;/m1../s1
InChIKeyVAMGBZWAQLBNAS-FFXKMJQXSA-N
XLogP3.65
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.65
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)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303263
1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine
CID 171291415
2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303811
1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine
CID 171278765
(3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171190109
2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171303374
1-[(1S)-3,3,3-trifluoro-1-(4-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302742
1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302738
1-[(1R)-1-(3,4-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172047
1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride
CID 171303090
1-[(S)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171278775
1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171303726

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride (CID 171303761) is 1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride is Cc1ccc([C@@H](CC(F)(F)F)N2CCNCC2)cc1[N+](=O)[O-].Cl.Cl.
What is the InChIKey of 1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride?
The InChIKey is VAMGBZWAQLBNAS-FFXKMJQXSA-N. The full InChI is InChI=1S/C14H18F3N3O2.2ClH/c1-10-2-3-11(8-12(10)20(21)22)13(9-14(15,16)17)19-6-4-18-5-7-19;;/h2-3,8,13,18H,4-7,9H2,1H3;2*1H/t13-;;/m1../s1.
What are the key properties of 1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride?
1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride has a molecular weight of 390.23 g/mol, XLogP of 3.65, 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-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).