1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine

C12H15F3N2 — CID 171169947

IUPAC1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine
SMILESC[C@H](c1c(F)ccc(F)c1F)N1CCNCC1
InChIInChI=1S/C12H15F3N2/c1-8(17-6-4-16-5-7-17)11-9(13)2-3-10(14)12(11)15/h2-3,8,16H,4-7H2,1H3/t8-/m1/s1
InChIKeyCEFSALXJKKVDIT-MRVPVSSYSA-N
MW244.26 g/mol
LogP2.07
Rot. Bonds2

About 1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine

1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine (PubChem CID 171169947) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine
PubChem CID171169947
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine
SMILESC[C@H](c1c(F)ccc(F)c1F)N1CCNCC1
InChIInChI=1S/C12H15F3N2/c1-8(17-6-4-16-5-7-17)11-9(13)2-3-10(14)12(11)15/h2-3,8,16H,4-7H2,1H3/t8-/m1/s1
InChIKeyCEFSALXJKKVDIT-MRVPVSSYSA-N
XLogP2.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 52.07
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)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine
CID 171169983
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine
CID 171165963
3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300074
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride
CID 171292637
1-[1-(2,3,4-trifluorophenyl)ethyl]piperazine
CID 82478371
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)ethyl]piperazine
CID 171171913
3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300875
1-[(1R)-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290288
1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277667
1-[(1R)-2-fluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277668
1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171163132
1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171277670

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine?
The IUPAC name of 1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine (CID 171169947) is 1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine is C[C@H](c1c(F)ccc(F)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine?
The InChIKey is CEFSALXJKKVDIT-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15F3N2/c1-8(17-6-4-16-5-7-17)11-9(13)2-3-10(14)12(11)15/h2-3,8,16H,4-7H2,1H3/t8-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine?
1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine has a molecular weight of 244.26 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine is sourced from PubChem (CID 171169947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).