1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine

C13H16F4N2 — CID 171164913

IUPAC1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine
SMILESFCC[C@@H](c1cc(F)c(F)c(F)c1)N1CCNCC1
InChIInChI=1S/C13H16F4N2/c14-2-1-12(19-5-3-18-4-6-19)9-7-10(15)13(17)11(16)8-9/h7-8,12,18H,1-6H2/t12-/m0/s1
InChIKeyZBSCEZFHCGXYQW-LBPRGKRZSA-N
MW276.28 g/mol
LogP2.41
Rot. Bonds4

About 1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine

1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine (PubChem CID 171164913) has the molecular formula C13H16F4N2 and a molecular weight of 276.28 g/mol. Its IUPAC name is 1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine
PubChem CID171164913
Molecular FormulaC13H16F4N2
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine
SMILESFCC[C@@H](c1cc(F)c(F)c(F)c1)N1CCNCC1
InChIInChI=1S/C13H16F4N2/c14-2-1-12(19-5-3-18-4-6-19)9-7-10(15)13(17)11(16)8-9/h7-8,12,18H,1-6H2/t12-/m0/s1
InChIKeyZBSCEZFHCGXYQW-LBPRGKRZSA-N
XLogP2.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine
CID 171170267
1-[(1S)-1-(3,5-difluorophenyl)-3-fluoropropyl]piperazine
CID 171164456
1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride
CID 171164975
1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine
CID 171164996
(4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride
CID 171174457
1-[(1R)-1-(3,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290631
1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171163574
5-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3-diol;hydrochloride
CID 171168463
1-[(1R)-3-fluoro-1-(2,3,5-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171170108
1-[(1R)-3-fluoro-1-(4-fluoro-3-methylphenyl)propyl]piperazine
CID 171169540
4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol
CID 171173141
1-[(1R)-3-fluoro-1-(2,4,6-trifluorophenyl)propyl]piperazine
CID 171169905

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine?
The IUPAC name of 1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine (CID 171164913) is 1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine.
What is the SMILES notation for 1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine?
The canonical SMILES for 1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine is FCC[C@@H](c1cc(F)c(F)c(F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine?
The InChIKey is ZBSCEZFHCGXYQW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16F4N2/c14-2-1-12(19-5-3-18-4-6-19)9-7-10(15)13(17)11(16)8-9/h7-8,12,18H,1-6H2/t12-/m0/s1.
What are the key properties of 1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine?
1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine has a molecular weight of 276.28 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine is sourced from PubChem (CID 171164913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).