1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine

C13H17F3N2 — CID 92754709

IUPAC1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine
SMILESC[C@@H](c1cccc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H17F3N2/c1-10(18-7-5-17-6-8-18)11-3-2-4-12(9-11)13(14,15)16/h2-4,9-10,17H,5-8H2,1H3/t10-/m0/s1
InChIKeyXRBUBUJNFKNOBI-JTQLQIEISA-N
MW258.29 g/mol
LogP2.67
Rot. Bonds2

About 1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine

1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine (PubChem CID 92754709) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine
PubChem CID92754709
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine
SMILESC[C@@H](c1cccc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H17F3N2/c1-10(18-7-5-17-6-8-18)11-3-2-4-12(9-11)13(14,15)16/h2-4,9-10,17H,5-8H2,1H3/t10-/m0/s1
InChIKeyXRBUBUJNFKNOBI-JTQLQIEISA-N
XLogP2.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
CID 171291312
1-[(1S)-1-(3-fluorophenyl)ethyl]piperazine
CID 51615755
1-[(4-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4646092
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3259924
1-[(1S)-1-(3-methylphenyl)ethyl]piperazine
CID 92754613
1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171167520
1-[(1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171165775
(3R)-3-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 171173689
1-[(1R)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171176427
1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171179871
1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 174548914
1-[(R)-thiophen-3-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171179883

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine?
The IUPAC name of 1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine (CID 92754709) is 1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine is C[C@@H](c1cccc(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine?
The InChIKey is XRBUBUJNFKNOBI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17F3N2/c1-10(18-7-5-17-6-8-18)11-3-2-4-12(9-11)13(14,15)16/h2-4,9-10,17H,5-8H2,1H3/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine?
1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine has a molecular weight of 258.29 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine is sourced from PubChem (CID 92754709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).