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

C13H17Cl3F4N2 — CID 171279937

IUPAC1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
SMILESC[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H15ClF4N2.2ClH/c1-8(20-4-2-19-3-5-20)10-6-9(13(16,17)18)7-11(14)12(10)15;;/h6-8,19H,2-5H2,1H3;2*1H/t8-;;/m0../s1
InChIKeyRNMWMVMJBVRRMA-JZGIKJSDSA-N
MW383.64 g/mol
LogP4.31
Rot. Bonds2

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

1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride (PubChem CID 171279937) has the molecular formula C13H17Cl3F4N2 and a molecular weight of 383.64 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
PubChem CID171279937
Molecular FormulaC13H17Cl3F4N2
Molecular Weight383.64 g/mol
Exact Mass382.04
IUPAC Name1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
SMILESC[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H15ClF4N2.2ClH/c1-8(20-4-2-19-3-5-20)10-6-9(13(16,17)18)7-11(14)12(10)15;;/h6-8,19H,2-5H2,1H3;2*1H/t8-;;/m0../s1
InChIKeyRNMWMVMJBVRRMA-JZGIKJSDSA-N
XLogP4.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.64
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride
CID 171279938
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305451
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
CID 171292565
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171292767
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-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]prop-2-enyl]piperazine
CID 171166065
(2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol
CID 171174689
1-[(R)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine
CID 171292567
1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropyl]piperazine
CID 171177046
1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
CID 171166217

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride (CID 171279937) is 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride is C[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]ethyl]piperazine;dihydrochloride?
The InChIKey is RNMWMVMJBVRRMA-JZGIKJSDSA-N. The full InChI is InChI=1S/C13H15ClF4N2.2ClH/c1-8(20-4-2-19-3-5-20)10-6-9(13(16,17)18)7-11(14)12(10)15;;/h6-8,19H,2-5H2,1H3;2*1H/t8-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride has a molecular weight of 383.64 g/mol, XLogP of 4.31, 2 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]ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).