[4-(2-ethyl-6-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

C20H21F3N2O — CID 113076018

IUPAC[4-(2-ethyl-6-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCCc1cccc(C)c1N1CCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C20H21F3N2O/c1-3-14-6-4-5-13(2)19(14)24-9-11-25(12-10-24)20(26)15-7-8-16(21)18(23)17(15)22/h4-8H,3,9-12H2,1-2H3
InChIKeyABZLJDXDUPFQPJ-UHFFFAOYSA-N
MW362.40 g/mol
LogP3.94
Rot. Bonds3

About [4-(2-ethyl-6-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

[4-(2-ethyl-6-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 113076018) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is [4-(2-ethyl-6-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-ethyl-6-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID113076018
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name[4-(2-ethyl-6-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCCc1cccc(C)c1N1CCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C20H21F3N2O/c1-3-14-6-4-5-13(2)19(14)24-9-11-25(12-10-24)20(26)15-7-8-16(21)18(23)17(15)22/h4-8H,3,9-12H2,1-2H3
InChIKeyABZLJDXDUPFQPJ-UHFFFAOYSA-N
XLogP3.94
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethyl-6-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [4-(2-ethyl-6-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (CID 113076018) is [4-(2-ethyl-6-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [4-(2-ethyl-6-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [4-(2-ethyl-6-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is CCc1cccc(C)c1N1CCN(C(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of [4-(2-ethyl-6-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is ABZLJDXDUPFQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O/c1-3-14-6-4-5-13(2)19(14)24-9-11-25(12-10-24)20(26)15-7-8-16(21)18(23)17(15)22/h4-8H,3,9-12H2,1-2H3.
What are the key properties of [4-(2-ethyl-6-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
[4-(2-ethyl-6-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 362.40 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethyl-6-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 113076018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).