1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride

C13H17ClF4N2 — CID 171170090

IUPAC1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride
SMILESCl.FCC[C@H](c1c(F)ccc(F)c1F)N1CCNCC1
InChIInChI=1S/C13H16F4N2.ClH/c14-4-3-11(19-7-5-18-6-8-19)12-9(15)1-2-10(16)13(12)17;/h1-2,11,18H,3-8H2;1H/t11-;/m1./s1
InChIKeyIYIPRLJKBAHAMQ-RFVHGSKJSA-N
MW312.74 g/mol
LogP2.83
Rot. Bonds4

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

1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride (PubChem CID 171170090) has the molecular formula C13H17ClF4N2 and a molecular weight of 312.74 g/mol. Its IUPAC name is 1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride
PubChem CID171170090
Molecular FormulaC13H17ClF4N2
Molecular Weight312.74 g/mol
Exact Mass312.10
IUPAC Name1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride
SMILESCl.FCC[C@H](c1c(F)ccc(F)c1F)N1CCNCC1
InChIInChI=1S/C13H16F4N2.ClH/c14-4-3-11(19-7-5-18-6-8-19)12-9(15)1-2-10(16)13(12)17;/h1-2,11,18H,3-8H2;1H/t11-;/m1./s1
InChIKeyIYIPRLJKBAHAMQ-RFVHGSKJSA-N
XLogP2.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 52.83
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)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine
CID 171164693
1-[(1R)-2-fluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277668
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171166094
1-[(1R)-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290288
(2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol
CID 171173617
1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171303664
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)butyl]piperazine;hydrochloride
CID 171171970
1-[(1R)-3-fluoro-1-(2,4,6-trifluorophenyl)propyl]piperazine
CID 171169905
1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171165540
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166538
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)pentyl]piperazine;hydrochloride
CID 171166670
(3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174588

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride (CID 171170090) is 1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride is Cl.FCC[C@H](c1c(F)ccc(F)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride?
The InChIKey is IYIPRLJKBAHAMQ-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H16F4N2.ClH/c14-4-3-11(19-7-5-18-6-8-19)12-9(15)1-2-10(16)13(12)17;/h1-2,11,18H,3-8H2;1H/t11-;/m1./s1.
What are the key properties of 1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride?
1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride has a molecular weight of 312.74 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride is sourced from PubChem (CID 171170090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).