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

C13H15ClF4N2 — CID 171181979

IUPAC1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
SMILESFC[C@H](c1ccc(Cl)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H15ClF4N2/c14-9-1-2-10(11(7-9)13(16,17)18)12(8-15)20-5-3-19-4-6-20/h1-2,7,12,19H,3-6,8H2/t12-/m1/s1
InChIKeyKXJAJGYDJDKTTN-GFCCVEGCSA-N
MW310.72 g/mol
LogP3.27
Rot. Bonds3

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

1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine (PubChem CID 171181979) has the molecular formula C13H15ClF4N2 and a molecular weight of 310.72 g/mol. Its IUPAC name is 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
PubChem CID171181979
Molecular FormulaC13H15ClF4N2
Molecular Weight310.72 g/mol
Exact Mass310.09
IUPAC Name1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
SMILESFC[C@H](c1ccc(Cl)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H15ClF4N2/c14-9-1-2-10(11(7-9)13(16,17)18)12(8-15)20-5-3-19-4-6-20/h1-2,7,12,19H,3-6,8H2/t12-/m1/s1
InChIKeyKXJAJGYDJDKTTN-GFCCVEGCSA-N
XLogP3.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171170804
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302824
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174499
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306150
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174500
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171165361
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309256
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine
CID 171176606
1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181808
1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171181940
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
CID 171292669
1-[(S)-[4-chloro-2-(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine
CID 171165357

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine?
The IUPAC name of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine (CID 171181979) is 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine is FC[C@H](c1ccc(Cl)cc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine?
The InChIKey is KXJAJGYDJDKTTN-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15ClF4N2/c14-9-1-2-10(11(7-9)13(16,17)18)12(8-15)20-5-3-19-4-6-20/h1-2,7,12,19H,3-6,8H2/t12-/m1/s1.
What are the key properties of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine?
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine has a molecular weight of 310.72 g/mol, XLogP of 3.27, 3 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-fluoroethyl]piperazine is sourced from PubChem (CID 171181979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).