1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride

C14H17ClF6N2 — CID 171166814

IUPAC1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C14H16F6N2.ClH/c1-9(22-6-4-21-5-7-22)11-3-2-10(13(15,16)17)8-12(11)14(18,19)20;/h2-3,8-9,21H,4-7H2,1H3;1H/t9-;/m0./s1
InChIKeyVAUIKLAOKBOGLD-FVGYRXGTSA-N
MW362.75 g/mol
LogP4.11
Rot. Bonds2

About 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride

1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride (PubChem CID 171166814) has the molecular formula C14H17ClF6N2 and a molecular weight of 362.75 g/mol. Its IUPAC name is 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
PubChem CID171166814
Molecular FormulaC14H17ClF6N2
Molecular Weight362.75 g/mol
Exact Mass362.10
IUPAC Name1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C14H16F6N2.ClH/c1-9(22-6-4-21-5-7-22)11-3-2-10(13(15,16)17)8-12(11)14(18,19)20;/h2-3,8-9,21H,4-7H2,1H3;1H/t9-;/m0./s1
InChIKeyVAUIKLAOKBOGLD-FVGYRXGTSA-N
XLogP4.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.75
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165372
1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 117109406
1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171296986
1-[1-[4-bromo-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 117109408
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171170551
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171292767
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171166855
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171310345
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171166750
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171280542
1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172090
1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171280552

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride (CID 171166814) is 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride is C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The InChIKey is VAUIKLAOKBOGLD-FVGYRXGTSA-N. The full InChI is InChI=1S/C14H16F6N2.ClH/c1-9(22-6-4-21-5-7-22)11-3-2-10(13(15,16)17)8-12(11)14(18,19)20;/h2-3,8-9,21H,4-7H2,1H3;1H/t9-;/m0./s1.
What are the key properties of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride has a molecular weight of 362.75 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride is sourced from PubChem (CID 171166814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).