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

C16H23ClF4N2 — CID 171165250

IUPAC1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
SMILESCC(C)(C)[C@@H](c1cc(F)cc(C(F)(F)F)c1)N1CCNCC1.Cl
InChIInChI=1S/C16H22F4N2.ClH/c1-15(2,3)14(22-6-4-21-5-7-22)11-8-12(16(18,19)20)10-13(17)9-11;/h8-10,14,21H,4-7H2,1-3H3;1H/t14-;/m1./s1
InChIKeyKANRGYMXUZEMMA-PFEQFJNWSA-N
MW354.82 g/mol
LogP4.26
Rot. Bonds2

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

1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride (PubChem CID 171165250) has the molecular formula C16H23ClF4N2 and a molecular weight of 354.82 g/mol. Its IUPAC name is 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
PubChem CID171165250
Molecular FormulaC16H23ClF4N2
Molecular Weight354.82 g/mol
Exact Mass354.15
IUPAC Name1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
SMILESCC(C)(C)[C@@H](c1cc(F)cc(C(F)(F)F)c1)N1CCNCC1.Cl
InChIInChI=1S/C16H22F4N2.ClH/c1-15(2,3)14(22-6-4-21-5-7-22)11-8-12(16(18,19)20)10-13(17)9-11;/h8-10,14,21H,4-7H2,1-3H3;1H/t14-;/m1./s1
InChIKeyKANRGYMXUZEMMA-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

1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171272854
1-[(1S)-1-(3,5-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171277274
1-[(1S)-1-(3-bromo-5-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171276834
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171165350
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
CID 171279095
1-[(1R)-3,3-difluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171176567
(3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171178323
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171279072
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-[(1R)-2-cyclopropyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171170761
(3S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306147

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride (CID 171165250) is 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride is CC(C)(C)[C@@H](c1cc(F)cc(C(F)(F)F)c1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride?
The InChIKey is KANRGYMXUZEMMA-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H22F4N2.ClH/c1-15(2,3)14(22-6-4-21-5-7-22)11-8-12(16(18,19)20)10-13(17)9-11;/h8-10,14,21H,4-7H2,1-3H3;1H/t14-;/m1./s1.
What are the key properties of 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride?
1-[(1S)-1-[3-fluoro-5-(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-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride is sourced from PubChem (CID 171165250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).