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

C13H16Cl3F5N2 — CID 171292565

IUPAC1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC[C@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C13H14ClF5N2.2ClH/c14-10-6-8(13(17,18)19)5-9(12(10)16)11(7-15)21-3-1-20-2-4-21;;/h5-6,11,20H,1-4,7H2;2*1H/t11-;;/m1../s1
InChIKeyIMXCRVWVWMEEMM-NVJADKKVSA-N
MW401.63 g/mol
LogP4.26
Rot. Bonds3

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

1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride (PubChem CID 171292565) has the molecular formula C13H16Cl3F5N2 and a molecular weight of 401.63 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
PubChem CID171292565
Molecular FormulaC13H16Cl3F5N2
Molecular Weight401.63 g/mol
Exact Mass400.03
IUPAC Name1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC[C@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C13H14ClF5N2.2ClH/c14-10-6-8(13(17,18)19)5-9(12(10)16)11(7-15)21-3-1-20-2-4-21;;/h5-6,11,20H,1-4,7H2;2*1H/t11-;;/m1../s1
InChIKeyIMXCRVWVWMEEMM-NVJADKKVSA-N
XLogP4.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.63
LogP ≤ 54.26
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
CID 171182017
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302886
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride
CID 171279938
(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
(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]pent-4-enyl]piperazine
CID 171279959
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171279937
1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
CID 171279941
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305451
(3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171180378
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 171166065

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride (CID 171292565) is 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC[C@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride?
The InChIKey is IMXCRVWVWMEEMM-NVJADKKVSA-N. The full InChI is InChI=1S/C13H14ClF5N2.2ClH/c14-10-6-8(13(17,18)19)5-9(12(10)16)11(7-15)21-3-1-20-2-4-21;;/h5-6,11,20H,1-4,7H2;2*1H/t11-;;/m1../s1.
What are the key properties of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride has a molecular weight of 401.63 g/mol, XLogP of 4.26, 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]-2-fluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171292565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).