1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone

C13H13Cl3F3N3O — CID 56737448

IUPAC1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone
SMILESNc1cc(C(F)(F)F)ccc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C13H13Cl3F3N3O/c14-12(15,16)11(23)22-5-3-21(4-6-22)10-2-1-8(7-9(10)20)13(17,18)19/h1-2,7H,3-6,20H2
InChIKeyXKTYIQRKMRPLMS-UHFFFAOYSA-N
MW390.62 g/mol
LogP3.31
Rot. Bonds1

About 1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone

1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone (PubChem CID 56737448) has the molecular formula C13H13Cl3F3N3O and a molecular weight of 390.62 g/mol. Its IUPAC name is 1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone
PubChem CID56737448
Molecular FormulaC13H13Cl3F3N3O
Molecular Weight390.62 g/mol
Exact Mass389.01
IUPAC Name1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone
SMILESNc1cc(C(F)(F)F)ccc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C13H13Cl3F3N3O/c14-12(15,16)11(23)22-5-3-21(4-6-22)10-2-1-8(7-9(10)20)13(17,18)19/h1-2,7H,3-6,20H2
InChIKeyXKTYIQRKMRPLMS-UHFFFAOYSA-N
XLogP3.31
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone?
The IUPAC name of 1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone (CID 56737448) is 1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone.
What is the SMILES notation for 1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone?
The canonical SMILES for 1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone is Nc1cc(C(F)(F)F)ccc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1.
What is the InChIKey of 1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone?
The InChIKey is XKTYIQRKMRPLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3F3N3O/c14-12(15,16)11(23)22-5-3-21(4-6-22)10-2-1-8(7-9(10)20)13(17,18)19/h1-2,7H,3-6,20H2.
What are the key properties of 1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone?
1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone has a molecular weight of 390.62 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone is sourced from PubChem (CID 56737448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).