1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride

C13H17Cl2F5N2 — CID 171288465

IUPAC1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC[C@H](c1ccc(F)c(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H15F5N2.2ClH/c14-8-12(20-5-3-19-4-6-20)9-1-2-11(15)10(7-9)13(16,17)18;;/h1-2,7,12,19H,3-6,8H2;2*1H/t12-;;/m1../s1
InChIKeyYZLZKNJPTKWUFV-CURYUGHLSA-N
MW367.19 g/mol
LogP3.60
Rot. Bonds3

About 1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride

1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride (PubChem CID 171288465) has the molecular formula C13H17Cl2F5N2 and a molecular weight of 367.19 g/mol. Its IUPAC name is 1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
PubChem CID171288465
Molecular FormulaC13H17Cl2F5N2
Molecular Weight367.19 g/mol
Exact Mass366.07
IUPAC Name1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC[C@H](c1ccc(F)c(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H15F5N2.2ClH/c14-8-12(20-5-3-19-4-6-20)9-1-2-11(15)10(7-9)13(16,17)18;;/h1-2,7,12,19H,3-6,8H2;2*1H/t12-;;/m1../s1
InChIKeyYZLZKNJPTKWUFV-CURYUGHLSA-N
XLogP3.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171173554
1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171182619
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171169186
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentyl]piperazine;hydrochloride
CID 171169221
1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171288462
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274950
1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274621
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine
CID 171169252
1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride
CID 171279500
1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]piperazine
CID 171171672
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 171169179
1-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171170858

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride (CID 171288465) is 1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride is Cl.Cl.FC[C@H](c1ccc(F)c(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
The InChIKey is YZLZKNJPTKWUFV-CURYUGHLSA-N. The full InChI is InChI=1S/C13H15F5N2.2ClH/c14-8-12(20-5-3-19-4-6-20)9-1-2-11(15)10(7-9)13(16,17)18;;/h1-2,7,12,19H,3-6,8H2;2*1H/t12-;;/m1../s1.
What are the key properties of 1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride has a molecular weight of 367.19 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171288465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).