(4-MethylpiperaZin-1-yl)(2,3,6-trifluorophenyl)methanone

C12H13F3N2O — CID 171368041

IUPAC(4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone
SMILESCN1CCN(CC1)C(=O)C2=C(C=CC(=C2F)F)F
InChIInChI=1S/C12H13F3N2O/c1-16-4-6-17(7-5-16)12(18)10-8(13)2-3-9(14)11(10)15/h2-3H,4-7H2,1H3
InChIKeyIQQJTCFXUZHUDK-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.50
Rot. Bonds1

About (4-MethylpiperaZin-1-yl)(2,3,6-trifluorophenyl)methanone

(4-MethylpiperaZin-1-yl)(2,3,6-trifluorophenyl)methanone (PubChem CID 171368041) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone.

Molecular Properties

Compound Name(4-MethylpiperaZin-1-yl)(2,3,6-trifluorophenyl)methanone
PubChem CID171368041
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name(4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone
SMILESCN1CCN(CC1)C(=O)C2=C(C=CC(=C2F)F)F
InChIInChI=1S/C12H13F3N2O/c1-16-4-6-17(7-5-16)12(18)10-8(13)2-3-9(14)11(10)15/h2-3H,4-7H2,1H3
InChIKeyIQQJTCFXUZHUDK-UHFFFAOYSA-N
XLogP1.50
TPSA23.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity308

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-MethylpiperaZin-1-yl)(2,3,6-trifluorophenyl)methanone?
The IUPAC name of (4-MethylpiperaZin-1-yl)(2,3,6-trifluorophenyl)methanone (CID 171368041) is (4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone.
What is the SMILES notation for (4-MethylpiperaZin-1-yl)(2,3,6-trifluorophenyl)methanone?
The canonical SMILES for (4-MethylpiperaZin-1-yl)(2,3,6-trifluorophenyl)methanone is CN1CCN(CC1)C(=O)C2=C(C=CC(=C2F)F)F.
What is the InChIKey of (4-MethylpiperaZin-1-yl)(2,3,6-trifluorophenyl)methanone?
The InChIKey is IQQJTCFXUZHUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-16-4-6-17(7-5-16)12(18)10-8(13)2-3-9(14)11(10)15/h2-3H,4-7H2,1H3.
What are the key properties of (4-MethylpiperaZin-1-yl)(2,3,6-trifluorophenyl)methanone?
(4-MethylpiperaZin-1-yl)(2,3,6-trifluorophenyl)methanone has a molecular weight of 258.24 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-MethylpiperaZin-1-yl)(2,3,6-trifluorophenyl)methanone is sourced from PubChem (CID 171368041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).