1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine

C13H13F7N2 — CID 171176590

IUPAC1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine
SMILESFc1cc(C(F)(F)F)ccc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H13F7N2/c14-10-7-8(12(15,16)17)1-2-9(10)11(13(18,19)20)22-5-3-21-4-6-22/h1-2,7,11,21H,3-6H2/t11-/m0/s1
InChIKeyFXFLUDCIJPRTSC-NSHDSACASA-N
MW330.25 g/mol
LogP3.35
Rot. Bonds2

About 1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine

1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine (PubChem CID 171176590) has the molecular formula C13H13F7N2 and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine
PubChem CID171176590
Molecular FormulaC13H13F7N2
Molecular Weight330.25 g/mol
Exact Mass330.10
IUPAC Name1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine
SMILESFc1cc(C(F)(F)F)ccc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H13F7N2/c14-10-7-8(12(15,16)17)1-2-9(10)11(13(18,19)20)22-5-3-21-4-6-22/h1-2,7,11,21H,3-6H2/t11-/m0/s1
InChIKeyFXFLUDCIJPRTSC-NSHDSACASA-N
XLogP3.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171291697
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171279072
(3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171176546
1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179102
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165372
3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171273283
1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171291681
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171170647
1-[(1R)-2,2,2-trifluoro-1-(2,3,4-trifluorophenyl)ethyl]piperazine
CID 171179703
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171170650
1-[(1S)-3-fluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171165308
1-[(1R)-2,2,2-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171180338

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine?
The IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine (CID 171176590) is 1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine.
What is the SMILES notation for 1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine?
The canonical SMILES for 1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine is Fc1cc(C(F)(F)F)ccc1[C@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine?
The InChIKey is FXFLUDCIJPRTSC-NSHDSACASA-N. The full InChI is InChI=1S/C13H13F7N2/c14-10-7-8(12(15,16)17)1-2-9(10)11(13(18,19)20)22-5-3-21-4-6-22/h1-2,7,11,21H,3-6H2/t11-/m0/s1.
What are the key properties of 1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine?
1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine has a molecular weight of 330.25 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine is sourced from PubChem (CID 171176590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).