1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride

C16H24Cl2F4N2 — CID 171305445

IUPAC1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1ccc(F)cc1C(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22F4N2.2ClH/c1-3-11(2)15(22-8-6-21-7-9-22)13-5-4-12(17)10-14(13)16(18,19)20;;/h4-5,10-11,15,21H,3,6-9H2,1-2H3;2*1H/t11?,15-;;/m0../s1
InChIKeyQGWQWDURMYGSKZ-QEDFBYNOSA-N
MW391.28 g/mol
LogP4.68
Rot. Bonds4

About 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride

1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride (PubChem CID 171305445) has the molecular formula C16H24Cl2F4N2 and a molecular weight of 391.28 g/mol. Its IUPAC name is 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
PubChem CID171305445
Molecular FormulaC16H24Cl2F4N2
Molecular Weight391.28 g/mol
Exact Mass390.13
IUPAC Name1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1ccc(F)cc1C(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22F4N2.2ClH/c1-3-11(2)15(22-8-6-21-7-9-22)13-5-4-12(17)10-14(13)16(18,19)20;;/h4-5,10-11,15,21H,3,6-9H2,1-2H3;2*1H/t11?,15-;;/m0../s1
InChIKeyQGWQWDURMYGSKZ-QEDFBYNOSA-N
XLogP4.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305031
1-[(1S)-1-(2,5-difluorophenyl)-2-methylbutyl]piperazine
CID 171305268
1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 117109406
1-[(1R)-1-(5-fluoro-2-methylphenyl)-2-methylbutyl]piperazine
CID 171304510
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171166040
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166024
1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171171459
1-[(1R)-2,2,2-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171180339
1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311061
1-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride
CID 171279886
1-[(1R)-2,2,2-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171180338
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171304931

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride (CID 171305445) is 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride is CCC(C)[C@@H](c1ccc(F)cc1C(F)(F)F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride?
The InChIKey is QGWQWDURMYGSKZ-QEDFBYNOSA-N. The full InChI is InChI=1S/C16H22F4N2.2ClH/c1-3-11(2)15(22-8-6-21-7-9-22)13-5-4-12(17)10-14(13)16(18,19)20;;/h4-5,10-11,15,21H,3,6-9H2,1-2H3;2*1H/t11?,15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride?
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride has a molecular weight of 391.28 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171305445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).