1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride

C14H16ClF7N2 — CID 171167064

IUPAC1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
SMILESCl.Fc1cccc([C@H](CC(F)(F)F)N2CCNCC2)c1C(F)(F)F
InChIInChI=1S/C14H15F7N2.ClH/c15-10-3-1-2-9(12(10)14(19,20)21)11(8-13(16,17)18)23-6-4-22-5-7-23;/h1-3,11,22H,4-8H2;1H/t11-;/m0./s1
InChIKeyRASJNRPCPOVCFO-MERQFXBCSA-N
MW380.74 g/mol
LogP4.16
Rot. Bonds3

About 1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride

1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride (PubChem CID 171167064) has the molecular formula C14H16ClF7N2 and a molecular weight of 380.74 g/mol. Its IUPAC name is 1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
PubChem CID171167064
Molecular FormulaC14H16ClF7N2
Molecular Weight380.74 g/mol
Exact Mass380.09
IUPAC Name1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
SMILESCl.Fc1cccc([C@H](CC(F)(F)F)N2CCNCC2)c1C(F)(F)F
InChIInChI=1S/C14H15F7N2.ClH/c15-10-3-1-2-9(12(10)14(19,20)21)11(8-13(16,17)18)23-6-4-22-5-7-23;/h1-3,11,22H,4-8H2;1H/t11-;/m0./s1
InChIKeyRASJNRPCPOVCFO-MERQFXBCSA-N
XLogP4.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.74
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(2,3-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303614
2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171302352
2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171162790
1-[(1R)-2-cyclopropyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171172358
(3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177518
1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162720
1-[(1R)-3,3,3-trifluoro-1-(2,3,4-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171303690
1-[(1R)-1-(2,3-dimethylphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171169153
1-[(1S)-1-(2,4-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302360
1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163680
2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303524
2-bromo-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171163741

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride (CID 171167064) is 1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride is Cl.Fc1cccc([C@H](CC(F)(F)F)N2CCNCC2)c1C(F)(F)F.
What is the InChIKey of 1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride?
The InChIKey is RASJNRPCPOVCFO-MERQFXBCSA-N. The full InChI is InChI=1S/C14H15F7N2.ClH/c15-10-3-1-2-9(12(10)14(19,20)21)11(8-13(16,17)18)23-6-4-22-5-7-23;/h1-3,11,22H,4-8H2;1H/t11-;/m0./s1.
What are the key properties of 1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride?
1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride has a molecular weight of 380.74 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride is sourced from PubChem (CID 171167064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).