4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride

C11H15ClF3N3 — CID 71539599

IUPAC4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride
SMILESCl.Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3N3.ClH/c12-11(13,14)9-7-8(15)1-2-10(9)17-5-3-16-4-6-17;/h1-2,7,16H,3-6,15H2;1H
InChIKeyISOIGTRPOXYARH-UHFFFAOYSA-N
MW281.71 g/mol
LogP2.12
Rot. Bonds1

About 4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride

4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride (PubChem CID 71539599) has the molecular formula C11H15ClF3N3 and a molecular weight of 281.71 g/mol. Its IUPAC name is 4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride.

Molecular Properties

Compound Name4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride
PubChem CID71539599
Molecular FormulaC11H15ClF3N3
Molecular Weight281.71 g/mol
Exact Mass281.09
IUPAC Name4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride
SMILESCl.Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3N3.ClH/c12-11(13,14)9-7-8(15)1-2-10(9)17-5-3-16-4-6-17;/h1-2,7,16H,3-6,15H2;1H
InChIKeyISOIGTRPOXYARH-UHFFFAOYSA-N
XLogP2.12
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride?
The IUPAC name of 4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride (CID 71539599) is 4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride.
What is the SMILES notation for 4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride?
The canonical SMILES for 4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride is Cl.Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride?
The InChIKey is ISOIGTRPOXYARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3.ClH/c12-11(13,14)9-7-8(15)1-2-10(9)17-5-3-16-4-6-17;/h1-2,7,16H,3-6,15H2;1H.
What are the key properties of 4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride?
4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride has a molecular weight of 281.71 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride is sourced from PubChem (CID 71539599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).