1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine

C13H13ClF6N2 — CID 171176606

IUPAC1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine
SMILESFC(F)(F)c1cc(Cl)ccc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H13ClF6N2/c14-8-1-2-9(10(7-8)12(15,16)17)11(13(18,19)20)22-5-3-21-4-6-22/h1-2,7,11,21H,3-6H2/t11-/m0/s1
InChIKeyVANVHVGPVBVHHF-NSHDSACASA-N
MW346.70 g/mol
LogP3.87
Rot. Bonds2

About 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine

1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine (PubChem CID 171176606) has the molecular formula C13H13ClF6N2 and a molecular weight of 346.70 g/mol. Its IUPAC name is 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine
PubChem CID171176606
Molecular FormulaC13H13ClF6N2
Molecular Weight346.70 g/mol
Exact Mass346.07
IUPAC Name1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine
SMILESFC(F)(F)c1cc(Cl)ccc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H13ClF6N2/c14-8-1-2-9(10(7-8)12(15,16)17)11(13(18,19)20)22-5-3-21-4-6-22/h1-2,7,11,21H,3-6H2/t11-/m0/s1
InChIKeyVANVHVGPVBVHHF-NSHDSACASA-N
XLogP3.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179102
1-[(1R)-2,2,2-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171180338
1-[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178960
1-[(1R)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171180965
1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171177581
1-[(1R)-2,2,2-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171180339
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171181979
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302824
1-[(1R)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171180130
1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171176764
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174499
1-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171170804

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine?
The IUPAC name of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine (CID 171176606) is 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine is FC(F)(F)c1cc(Cl)ccc1[C@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine?
The InChIKey is VANVHVGPVBVHHF-NSHDSACASA-N. The full InChI is InChI=1S/C13H13ClF6N2/c14-8-1-2-9(10(7-8)12(15,16)17)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)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine?
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine has a molecular weight of 346.70 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine is sourced from PubChem (CID 171176606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).