1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride

C16H23ClF4N2 — CID 171165534

IUPAC1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
SMILESCC(C)(C)[C@@H](c1c(F)cccc1C(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C16H22F4N2.ClH/c1-15(2,3)14(22-9-7-21-8-10-22)13-11(16(18,19)20)5-4-6-12(13)17;/h4-6,14,21H,7-10H2,1-3H3;1H/t14-;/m1./s1
InChIKeyASNMOHWXTHMTMV-PFEQFJNWSA-N
MW354.82 g/mol
LogP4.26
Rot. Bonds2

About 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride

1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride (PubChem CID 171165534) has the molecular formula C16H23ClF4N2 and a molecular weight of 354.82 g/mol. Its IUPAC name is 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
PubChem CID171165534
Molecular FormulaC16H23ClF4N2
Molecular Weight354.82 g/mol
Exact Mass354.15
IUPAC Name1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
SMILESCC(C)(C)[C@@H](c1c(F)cccc1C(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C16H22F4N2.ClH/c1-15(2,3)14(22-9-7-21-8-10-22)13-11(16(18,19)20)5-4-6-12(13)17;/h4-6,14,21H,7-10H2,1-3H3;1H/t14-;/m1./s1
InChIKeyASNMOHWXTHMTMV-PFEQFJNWSA-N
XLogP4.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176691
1-[(1S)-1-(2-bromo-6-fluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171163897
1-[(1S)-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171274073
1-[(1R)-1-(2-bromo-6-fluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171169412
1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171291887
1-[(1R)-2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171170430
1-[(1S)-2-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171181975
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride
CID 171297630
1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171165540
1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 171165437
1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171280114
1-[(1S)-1-(2-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171273226

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride (CID 171165534) is 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride is CC(C)(C)[C@@H](c1c(F)cccc1C(F)(F)F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride?
The InChIKey is ASNMOHWXTHMTMV-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H22F4N2.ClH/c1-15(2,3)14(22-9-7-21-8-10-22)13-11(16(18,19)20)5-4-6-12(13)17;/h4-6,14,21H,7-10H2,1-3H3;1H/t14-;/m1./s1.
What are the key properties of 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride?
1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride has a molecular weight of 354.82 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride is sourced from PubChem (CID 171165534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).