1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride

C13H19Cl2F3N2 — CID 171280306

IUPAC1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
SMILESCc1ccccc1[C@@H](N1CCNCC1)C(F)(F)F.Cl.Cl
InChIInChI=1S/C13H17F3N2.2ClH/c1-10-4-2-3-5-11(10)12(13(14,15)16)18-8-6-17-7-9-18;;/h2-5,12,17H,6-9H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyCKFDNQBQDZCLRY-CURYUGHLSA-N
MW331.21 g/mol
LogP3.35
Rot. Bonds2

About 1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride

1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171280306) has the molecular formula C13H19Cl2F3N2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
PubChem CID171280306
Molecular FormulaC13H19Cl2F3N2
Molecular Weight331.21 g/mol
Exact Mass330.09
IUPAC Name1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
SMILESCc1ccccc1[C@@H](N1CCNCC1)C(F)(F)F.Cl.Cl
InChIInChI=1S/C13H17F3N2.2ClH/c1-10-4-2-3-5-11(10)12(13(14,15)16)18-8-6-17-7-9-18;;/h2-5,12,17H,6-9H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyCKFDNQBQDZCLRY-CURYUGHLSA-N
XLogP3.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285064
1-[(1R)-2,2,2-trifluoro-1-(4-methylnaphthalen-1-yl)ethyl]piperazine
CID 171180294
1-[(1S)-1-(2,5-dimethylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178089
1-[(1R)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178275
1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171174920
1-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171180957
1-[(1R)-2,2,2-trifluoro-1-(4-fluoro-2-methylphenyl)ethyl]piperazine
CID 171178950
1-[(1R)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171180965
1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171177581
2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
CID 171275417
1-[(1R)-1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179200
1-[(1S)-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171280303

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride (CID 171280306) is 1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride is Cc1ccccc1[C@@H](N1CCNCC1)C(F)(F)F.Cl.Cl.
What is the InChIKey of 1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is CKFDNQBQDZCLRY-CURYUGHLSA-N. The full InChI is InChI=1S/C13H17F3N2.2ClH/c1-10-4-2-3-5-11(10)12(13(14,15)16)18-8-6-17-7-9-18;;/h2-5,12,17H,6-9H2,1H3;2*1H/t12-;;/m1../s1.
What are the key properties of 1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride?
1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 331.21 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).