1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride

C12H18Cl2F3N3 — CID 171302429

IUPAC1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)C[C@@H](c1ccncc1)N1CCNCC1
InChIInChI=1S/C12H16F3N3.2ClH/c13-12(14,15)9-11(10-1-3-16-4-2-10)18-7-5-17-6-8-18;;/h1-4,11,17H,5-9H2;2*1H/t11-;;/m0../s1
InChIKeyCZESIMUKTNWNMS-IDMXKUIJSA-N
MW332.20 g/mol
LogP2.82
Rot. Bonds3

About 1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride

1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride (PubChem CID 171302429) has the molecular formula C12H18Cl2F3N3 and a molecular weight of 332.20 g/mol. Its IUPAC name is 1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride
PubChem CID171302429
Molecular FormulaC12H18Cl2F3N3
Molecular Weight332.20 g/mol
Exact Mass331.08
IUPAC Name1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)C[C@@H](c1ccncc1)N1CCNCC1
InChIInChI=1S/C12H16F3N3.2ClH/c13-12(14,15)9-11(10-1-3-16-4-2-10)18-7-5-17-6-8-18;;/h1-4,11,17H,5-9H2;2*1H/t11-;;/m0../s1
InChIKeyCZESIMUKTNWNMS-IDMXKUIJSA-N
XLogP2.82
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-3,3,3-trifluoro-1-phenylpropyl]piperazine;hydrochloride
CID 171172722
1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride
CID 171303530
1-[(1S)-1-(4-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163089
1-[(1R)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303944
1-[(1R)-1-(4-tert-butylphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171169001
1-[(1R)-3,3,3-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
CID 171170586
1-[(1R)-1-(3,4-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172047
1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171165894
1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171167338
N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline
CID 171302840
1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine
CID 171162703
1-[(1S)-1-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
CID 171302338

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride (CID 171302429) is 1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)C[C@@H](c1ccncc1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride?
The InChIKey is CZESIMUKTNWNMS-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H16F3N3.2ClH/c13-12(14,15)9-11(10-1-3-16-4-2-10)18-7-5-17-6-8-18;;/h1-4,11,17H,5-9H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride?
1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride has a molecular weight of 332.20 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).