1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride

C13H14ClF7N2 — CID 171172311

IUPAC1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
SMILESCl.Fc1cc(F)c(F)c([C@@H](CC(F)(F)F)N2CCNCC2)c1F
InChIInChI=1S/C13H13F7N2.ClH/c14-7-5-8(15)12(17)10(11(7)16)9(6-13(18,19)20)22-3-1-21-2-4-22;/h5,9,21H,1-4,6H2;1H/t9-;/m1./s1
InChIKeyPJTJZQOIWVJHFS-SBSPUUFOSA-N
MW366.71 g/mol
LogP3.56
Rot. Bonds3

About 1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride

1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride (PubChem CID 171172311) has the molecular formula C13H14ClF7N2 and a molecular weight of 366.71 g/mol. Its IUPAC name is 1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
PubChem CID171172311
Molecular FormulaC13H14ClF7N2
Molecular Weight366.71 g/mol
Exact Mass366.07
IUPAC Name1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
SMILESCl.Fc1cc(F)c(F)c([C@@H](CC(F)(F)F)N2CCNCC2)c1F
InChIInChI=1S/C13H13F7N2.ClH/c14-7-5-8(15)12(17)10(11(7)16)9(6-13(18,19)20)22-3-1-21-2-4-22;/h5,9,21H,1-4,6H2;1H/t9-;/m1./s1
InChIKeyPJTJZQOIWVJHFS-SBSPUUFOSA-N
XLogP3.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.71
LogP ≤ 53.56
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-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171303664
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)-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
CID 171172241
1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride
CID 171167302
1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride
CID 171167050
2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
CID 171303236
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171164711
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302888
1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine
CID 171167033
1-[(1R)-1-(3,4-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172047
1-[(1R)-3,3,3-trifluoro-1-(2,3,4-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171303690

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride (CID 171172311) is 1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride is Cl.Fc1cc(F)c(F)c([C@@H](CC(F)(F)F)N2CCNCC2)c1F.
What is the InChIKey of 1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride?
The InChIKey is PJTJZQOIWVJHFS-SBSPUUFOSA-N. The full InChI is InChI=1S/C13H13F7N2.ClH/c14-7-5-8(15)12(17)10(11(7)16)9(6-13(18,19)20)22-3-1-21-2-4-22;/h5,9,21H,1-4,6H2;1H/t9-;/m1./s1.
What are the key properties of 1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride?
1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride has a molecular weight of 366.71 g/mol, XLogP of 3.56, 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-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride is sourced from PubChem (CID 171172311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).