1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride

C17H24Cl2F6N2 — CID 171272854

IUPAC1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H22F6N2.2ClH/c1-15(2,3)14(25-6-4-24-5-7-25)11-8-12(16(18,19)20)10-13(9-11)17(21,22)23;;/h8-10,14,24H,4-7H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyWGYXXWZWHOKSFM-FMOMHUKBSA-N
MW441.29 g/mol
LogP5.56
Rot. Bonds2

About 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride

1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride (PubChem CID 171272854) has the molecular formula C17H24Cl2F6N2 and a molecular weight of 441.29 g/mol. Its IUPAC name is 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
PubChem CID171272854
Molecular FormulaC17H24Cl2F6N2
Molecular Weight441.29 g/mol
Exact Mass440.12
IUPAC Name1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H22F6N2.2ClH/c1-15(2,3)14(25-6-4-24-5-7-25)11-8-12(16(18,19)20)10-13(9-11)17(21,22)23;;/h8-10,14,24H,4-7H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyWGYXXWZWHOKSFM-FMOMHUKBSA-N
XLogP5.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.29
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171165250
(3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171178323
1-[(1S)-1-(3,5-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171277274
(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171174948
1-[(1R)-1-(3,5-dibromophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171295363
1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride
CID 171181646
1-[(1R)-1-(3,5-dichlorophenyl)-2,2-dimethylpropyl]piperazine
CID 171288417
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171291697
1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171280114
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171279072
1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride
CID 171162869
1-[(1S)-1-(3-bromo-5-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171276834

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride (CID 171272854) is 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride is CC(C)(C)[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride?
The InChIKey is WGYXXWZWHOKSFM-FMOMHUKBSA-N. The full InChI is InChI=1S/C17H22F6N2.2ClH/c1-15(2,3)14(25-6-4-24-5-7-25)11-8-12(16(18,19)20)10-13(9-11)17(21,22)23;;/h8-10,14,24H,4-7H2,1-3H3;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride?
1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride has a molecular weight of 441.29 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171272854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).