1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride

C15H23Cl2F3N2 — CID 171280381

IUPAC1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@@H](c1cc(F)c(F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21F3N2.2ClH/c1-15(2,3)14(20-6-4-19-5-7-20)10-8-12(17)13(18)9-11(10)16;;/h8-9,14,19H,4-7H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeySFIFBRZRUQJVTP-FMOMHUKBSA-N
MW359.26 g/mol
LogP3.94
Rot. Bonds2

About 1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride

1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride (PubChem CID 171280381) has the molecular formula C15H23Cl2F3N2 and a molecular weight of 359.26 g/mol. Its IUPAC name is 1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
PubChem CID171280381
Molecular FormulaC15H23Cl2F3N2
Molecular Weight359.26 g/mol
Exact Mass358.12
IUPAC Name1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@@H](c1cc(F)c(F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21F3N2.2ClH/c1-15(2,3)14(20-6-4-19-5-7-20)10-8-12(17)13(18)9-11(10)16;;/h8-9,14,19H,4-7H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeySFIFBRZRUQJVTP-FMOMHUKBSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171295389
1-[(1S)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171284085
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-(2-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171273226
1-[(1R)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine
CID 171173264
1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171290753
1-[(1S)-1-(3,5-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171277274
1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171166690
2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol;hydrochloride
CID 171168266
1-[(1S)-1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171163782
1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171292983

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride (CID 171280381) is 1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride is CC(C)(C)[C@@H](c1cc(F)c(F)cc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride?
The InChIKey is SFIFBRZRUQJVTP-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H21F3N2.2ClH/c1-15(2,3)14(20-6-4-19-5-7-20)10-8-12(17)13(18)9-11(10)16;;/h8-9,14,19H,4-7H2,1-3H3;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride?
1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride has a molecular weight of 359.26 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).