1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride

C16H24Cl2F4N2 — CID 171280114

IUPAC1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@@H](c1ccc(C(F)(F)F)c(F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22F4N2.2ClH/c1-15(2,3)14(22-8-6-21-7-9-22)11-4-5-12(13(17)10-11)16(18,19)20;;/h4-5,10,14,21H,6-9H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyNRFXGGXJPQVIBE-FMOMHUKBSA-N
MW391.28 g/mol
LogP4.68
Rot. Bonds2

About 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride

1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride (PubChem CID 171280114) has the molecular formula C16H24Cl2F4N2 and a molecular weight of 391.28 g/mol. Its IUPAC name is 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
PubChem CID171280114
Molecular FormulaC16H24Cl2F4N2
Molecular Weight391.28 g/mol
Exact Mass390.13
IUPAC Name1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@@H](c1ccc(C(F)(F)F)c(F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22F4N2.2ClH/c1-15(2,3)14(22-8-6-21-7-9-22)11-4-5-12(13(17)10-11)16(18,19)20;;/h4-5,10,14,21H,6-9H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyNRFXGGXJPQVIBE-FMOMHUKBSA-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-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171296146
4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171168105
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine
CID 171165458
1-[(1R)-1-(4-bromo-3-fluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171169028
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171275028
1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171182619
1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]piperazine
CID 171171672
1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171288462
1-[(1R)-2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171170430
1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171171459
1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171165534
1-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2,2-dimethylpropyl]piperazine
CID 171164988

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride (CID 171280114) is 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride is CC(C)(C)[C@@H](c1ccc(C(F)(F)F)c(F)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride?
The InChIKey is NRFXGGXJPQVIBE-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H22F4N2.2ClH/c1-15(2,3)14(22-8-6-21-7-9-22)11-4-5-12(13(17)10-11)16(18,19)20;;/h4-5,10,14,21H,6-9H2,1-3H3;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride?
1-[(1S)-1-[3-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-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).