1-[4-methoxy-3-(trifluoromethyl)phenyl]piperazine;hydrochloride

C12H16ClF3N2O — CID 23149829

IUPAC1-[4-methoxy-3-(trifluoromethyl)phenyl]piperazine;hydrochloride
SMILESCOc1ccc(N2CCNCC2)cc1C(F)(F)F.Cl
InChIInChI=1S/C12H15F3N2O.ClH/c1-18-11-3-2-9(8-10(11)12(13,14)15)17-6-4-16-5-7-17;/h2-3,8,16H,4-7H2,1H3;1H
InChIKeyBPRGOBRWUUEAAU-UHFFFAOYSA-N
MW296.72 g/mol
LogP2.55
Rot. Bonds2

About 1-[4-methoxy-3-(trifluoromethyl)phenyl]piperazine;hydrochloride

1-[4-methoxy-3-(trifluoromethyl)phenyl]piperazine;hydrochloride (PubChem CID 23149829) has the molecular formula C12H16ClF3N2O and a molecular weight of 296.72 g/mol. Its IUPAC name is 1-[4-methoxy-3-(trifluoromethyl)phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[4-methoxy-3-(trifluoromethyl)phenyl]piperazine;hydrochloride
PubChem CID23149829
Molecular FormulaC12H16ClF3N2O
Molecular Weight296.72 g/mol
Exact Mass296.09
IUPAC Name1-[4-methoxy-3-(trifluoromethyl)phenyl]piperazine;hydrochloride
SMILESCOc1ccc(N2CCNCC2)cc1C(F)(F)F.Cl
InChIInChI=1S/C12H15F3N2O.ClH/c1-18-11-3-2-9(8-10(11)12(13,14)15)17-6-4-16-5-7-17;/h2-3,8,16H,4-7H2,1H3;1H
InChIKeyBPRGOBRWUUEAAU-UHFFFAOYSA-N
XLogP2.55
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The IUPAC name of 1-[4-methoxy-3-(trifluoromethyl)phenyl]piperazine;hydrochloride (CID 23149829) is 1-[4-methoxy-3-(trifluoromethyl)phenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[4-methoxy-3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The canonical SMILES for 1-[4-methoxy-3-(trifluoromethyl)phenyl]piperazine;hydrochloride is COc1ccc(N2CCNCC2)cc1C(F)(F)F.Cl.
What is the InChIKey of 1-[4-methoxy-3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The InChIKey is BPRGOBRWUUEAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O.ClH/c1-18-11-3-2-9(8-10(11)12(13,14)15)17-6-4-16-5-7-17;/h2-3,8,16H,4-7H2,1H3;1H.
What are the key properties of 1-[4-methoxy-3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
1-[4-methoxy-3-(trifluoromethyl)phenyl]piperazine;hydrochloride has a molecular weight of 296.72 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(trifluoromethyl)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 23149829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).