1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride

C12H17Cl2F3N2 — CID 13458726

IUPAC1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1cccc(CN2CCNCC2)c1
InChIInChI=1S/C12H15F3N2.2ClH/c13-12(14,15)11-3-1-2-10(8-11)9-17-6-4-16-5-7-17;;/h1-3,8,16H,4-7,9H2;2*1H
InChIKeyHLBFPJCANSSFGS-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.95
Rot. Bonds2

About 1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride

1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 13458726) has the molecular formula C12H17Cl2F3N2 and a molecular weight of 317.18 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
PubChem CID13458726
Molecular FormulaC12H17Cl2F3N2
Molecular Weight317.18 g/mol
Exact Mass316.07
IUPAC Name1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1cccc(CN2CCNCC2)c1
InChIInChI=1S/C12H15F3N2.2ClH/c13-12(14,15)11-3-1-2-10(8-11)9-17-6-4-16-5-7-17;;/h1-3,8,16H,4-7,9H2;2*1H
InChIKeyHLBFPJCANSSFGS-UHFFFAOYSA-N
XLogP2.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane
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1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
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4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
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4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride (CID 13458726) is 1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)c1cccc(CN2CCNCC2)c1.
What is the InChIKey of 1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is HLBFPJCANSSFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2.2ClH/c13-12(14,15)11-3-1-2-10(8-11)9-17-6-4-16-5-7-17;;/h1-3,8,16H,4-7,9H2;2*1H.
What are the key properties of 1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 317.18 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 13458726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).