1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride

C15H16ClF9N2 — CID 171166750

IUPAC1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H15F9N2.ClH/c16-13(17,18)8-12(26-5-3-25-4-6-26)10-2-1-9(14(19,20)21)7-11(10)15(22,23)24;/h1-2,7,12,25H,3-6,8H2;1H/t12-;/m0./s1
InChIKeyBWQVJWDYAZQKGN-YDALLXLXSA-N
MW430.74 g/mol
LogP5.04
Rot. Bonds3

About 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride

1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride (PubChem CID 171166750) has the molecular formula C15H16ClF9N2 and a molecular weight of 430.74 g/mol. Its IUPAC name is 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride
PubChem CID171166750
Molecular FormulaC15H16ClF9N2
Molecular Weight430.74 g/mol
Exact Mass430.09
IUPAC Name1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H15F9N2.ClH/c16-13(17,18)8-12(26-5-3-25-4-6-26)10-2-1-9(14(19,20)21)7-11(10)15(22,23)24;/h1-2,7,12,25H,3-6,8H2;1H/t12-;/m0./s1
InChIKeyBWQVJWDYAZQKGN-YDALLXLXSA-N
XLogP5.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.74
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172090
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302824
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-[(1R)-3,3,3-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171171043
1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine
CID 171293186
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171166814
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171280542
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine
CID 171166735
1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182011
(2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171173861
1-[(1S)-1-(2,4-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302360

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride (CID 171166750) is 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride is Cl.FC(F)(F)C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride?
The InChIKey is BWQVJWDYAZQKGN-YDALLXLXSA-N. The full InChI is InChI=1S/C15H15F9N2.ClH/c16-13(17,18)8-12(26-5-3-25-4-6-26)10-2-1-9(14(19,20)21)7-11(10)15(22,23)24;/h1-2,7,12,25H,3-6,8H2;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride?
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride has a molecular weight of 430.74 g/mol, XLogP of 5.04, 3 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]-3,3,3-trifluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171166750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).