2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone

C13H15F3N2O — CID 170861659

IUPAC2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone
SMILESCN1CCN(CC(=O)c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C13H15F3N2O/c1-17-2-4-18(5-3-17)8-12(19)9-6-10(14)13(16)11(15)7-9/h6-7H,2-5,8H2,1H3
InChIKeyFHOIERXNPDDAQM-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.53
Rot. Bonds3

About 2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone

2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone (PubChem CID 170861659) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone
PubChem CID170861659
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone
SMILESCN1CCN(CC(=O)c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C13H15F3N2O/c1-17-2-4-18(5-3-17)8-12(19)9-6-10(14)13(16)11(15)7-9/h6-7H,2-5,8H2,1H3
InChIKeyFHOIERXNPDDAQM-UHFFFAOYSA-N
XLogP1.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861605
1-(3-chloro-5-fluoro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862105
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
2-(4-methylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 13306108
3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861612
2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862154
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 5230036
N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]acetamide
CID 14852210
2-(4-methylpiperazin-1-yl)-1-[4-[5-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]pentyl]phenyl]ethanone
CID 170861790
1-(3-fluoro-4-methoxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 62023135
1-[3-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862084

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone (CID 170861659) is 2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone is CN1CCN(CC(=O)c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone?
The InChIKey is FHOIERXNPDDAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-17-2-4-18(5-3-17)8-12(19)9-6-10(14)13(16)11(15)7-9/h6-7H,2-5,8H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone?
2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone has a molecular weight of 272.27 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 170861659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).