1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride

C16H24Cl2F4N2 — CID 171291697

IUPAC1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@H](c1ccc(C(F)(F)F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22F4N2.2ClH/c1-15(2,3)14(22-8-6-21-7-9-22)12-5-4-11(10-13(12)17)16(18,19)20;;/h4-5,10,14,21H,6-9H2,1-3H3;2*1H/t14-;;/m0../s1
InChIKeyLJMUTQWCXLUPAG-UTLKBRERSA-N
MW391.28 g/mol
LogP4.68
Rot. Bonds2

About 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride

1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride (PubChem CID 171291697) has the molecular formula C16H24Cl2F4N2 and a molecular weight of 391.28 g/mol. Its IUPAC name is 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
PubChem CID171291697
Molecular FormulaC16H24Cl2F4N2
Molecular Weight391.28 g/mol
Exact Mass390.13
IUPAC Name1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@H](c1ccc(C(F)(F)F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22F4N2.2ClH/c1-15(2,3)14(22-8-6-21-7-9-22)12-5-4-11(10-13(12)17)16(18,19)20;;/h4-5,10,14,21H,6-9H2,1-3H3;2*1H/t14-;;/m0../s1
InChIKeyLJMUTQWCXLUPAG-UTLKBRERSA-N
XLogP4.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171279072
1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171176590
(3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171176546
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165372
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171292788
1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171280166
1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171280381
1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171291681
1-[(1S)-1-(2-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171273226
1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171171459
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171170647
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311008

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride (CID 171291697) is 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride is CC(C)(C)[C@H](c1ccc(C(F)(F)F)cc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride?
The InChIKey is LJMUTQWCXLUPAG-UTLKBRERSA-N. The full InChI is InChI=1S/C16H22F4N2.2ClH/c1-15(2,3)14(22-8-6-21-7-9-22)12-5-4-11(10-13(12)17)16(18,19)20;;/h4-5,10,14,21H,6-9H2,1-3H3;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride?
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride has a molecular weight of 391.28 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171291697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).