1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride

C14H19Cl3F4N2 — CID 171279938

IUPAC1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride
SMILESCC[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H17ClF4N2.2ClH/c1-2-12(21-5-3-20-4-6-21)10-7-9(14(17,18)19)8-11(15)13(10)16;;/h7-8,12,20H,2-6H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyYOJANEIKMRKWPS-LTCKWSDVSA-N
MW397.67 g/mol
LogP4.70
Rot. Bonds3

About 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride

1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride (PubChem CID 171279938) has the molecular formula C14H19Cl3F4N2 and a molecular weight of 397.67 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride
PubChem CID171279938
Molecular FormulaC14H19Cl3F4N2
Molecular Weight397.67 g/mol
Exact Mass396.05
IUPAC Name1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride
SMILESCC[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H17ClF4N2.2ClH/c1-2-12(21-5-3-20-4-6-21)10-7-9(14(17,18)19)8-11(15)13(10)16;;/h7-8,12,20H,2-6H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyYOJANEIKMRKWPS-LTCKWSDVSA-N
XLogP4.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.67
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
CID 171292565
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182017
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302886
(2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol
CID 171174689
1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropyl]piperazine
CID 171177046
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305451
(3S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174691
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171279937
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171279959
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 171166065
1-[(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine
CID 171171793
1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
CID 171279941

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride (CID 171279938) is 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride is CC[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride?
The InChIKey is YOJANEIKMRKWPS-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H17ClF4N2.2ClH/c1-2-12(21-5-3-20-4-6-21)10-7-9(14(17,18)19)8-11(15)13(10)16;;/h7-8,12,20H,2-6H2,1H3;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride?
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride has a molecular weight of 397.67 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).