1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride

C13H16Cl2F6N2 — CID 171303664

IUPAC1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(F)c([C@@H](CC(F)(F)F)N2CCNCC2)c1F
InChIInChI=1S/C13H14F6N2.2ClH/c14-8-1-2-9(15)12(16)11(8)10(7-13(17,18)19)21-5-3-20-4-6-21;;/h1-2,10,20H,3-7H2;2*1H/t10-;;/m1../s1
InChIKeyGVDIKVWQWUOTEP-YQFADDPSSA-N
MW385.18 g/mol
LogP3.85
Rot. Bonds3

About 1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride

1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride (PubChem CID 171303664) has the molecular formula C13H16Cl2F6N2 and a molecular weight of 385.18 g/mol. Its IUPAC name is 1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
PubChem CID171303664
Molecular FormulaC13H16Cl2F6N2
Molecular Weight385.18 g/mol
Exact Mass384.06
IUPAC Name1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(F)c([C@@H](CC(F)(F)F)N2CCNCC2)c1F
InChIInChI=1S/C13H14F6N2.2ClH/c14-8-1-2-9(15)12(16)11(8)10(7-13(17,18)19)21-5-3-20-4-6-21;;/h1-2,10,20H,3-7H2;2*1H/t10-;;/m1../s1
InChIKeyGVDIKVWQWUOTEP-YQFADDPSSA-N
XLogP3.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.18
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171164711
1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
CID 171172311
1-[(1R)-2-fluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277668
1-[(1R)-3,3,3-trifluoro-1-(2,3,4-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171303690
1-[(1R)-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290288
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166538
1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine
CID 171166857
1-[(1R)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine
CID 171172120
1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171170090
(2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol
CID 171173617
1-[(1R)-1-(2,3-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303614
1-[(1S)-1-(2-chloro-6-fluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171163175

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride (CID 171303664) is 1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride is Cl.Cl.Fc1ccc(F)c([C@@H](CC(F)(F)F)N2CCNCC2)c1F.
What is the InChIKey of 1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride?
The InChIKey is GVDIKVWQWUOTEP-YQFADDPSSA-N. The full InChI is InChI=1S/C13H14F6N2.2ClH/c14-8-1-2-9(15)12(16)11(8)10(7-13(17,18)19)21-5-3-20-4-6-21;;/h1-2,10,20H,3-7H2;2*1H/t10-;;/m1../s1.
What are the key properties of 1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride?
1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride has a molecular weight of 385.18 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).