1-[2-chloro-3-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethanone

C14H16ClF3N2O — CID 67532477

IUPAC1-[2-chloro-3-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethanone
SMILESCCN1CCN(c2cccc(C(=O)C(F)(F)F)c2Cl)CC1
InChIInChI=1S/C14H16ClF3N2O/c1-2-19-6-8-20(9-7-19)11-5-3-4-10(12(11)15)13(21)14(16,17)18/h3-5H,2,6-9H2,1H3
InChIKeyUJWCMRIWXYGYFV-UHFFFAOYSA-N
MW320.74 g/mol
LogP3.23
Rot. Bonds3

About 1-[2-chloro-3-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethanone

1-[2-chloro-3-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 67532477) has the molecular formula C14H16ClF3N2O and a molecular weight of 320.74 g/mol. Its IUPAC name is 1-[2-chloro-3-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-chloro-3-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethanone
PubChem CID67532477
Molecular FormulaC14H16ClF3N2O
Molecular Weight320.74 g/mol
Exact Mass320.09
IUPAC Name1-[2-chloro-3-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethanone
SMILESCCN1CCN(c2cccc(C(=O)C(F)(F)F)c2Cl)CC1
InChIInChI=1S/C14H16ClF3N2O/c1-2-19-6-8-20(9-7-19)11-5-3-4-10(12(11)15)13(21)14(16,17)18/h3-5H,2,6-9H2,1H3
InChIKeyUJWCMRIWXYGYFV-UHFFFAOYSA-N
XLogP3.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile
CID 67532640
1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone
CID 67532441
2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid
CID 79522441
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile
CID 67532887
1-ethyl-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine
CID 67531988
2-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)aniline
CID 67533765
2-bromo-N-[2-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 39737929
2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid
CID 113386120
tert-butyl N-cyclohexylcarbamate;1-(2-chloro-3-ethylphenyl)-4-ethylpiperazine
CID 171492412
1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone
CID 145286557
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988492

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-chloro-3-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethanone (CID 67532477) is 1-[2-chloro-3-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-chloro-3-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-chloro-3-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethanone is CCN1CCN(c2cccc(C(=O)C(F)(F)F)c2Cl)CC1.
What is the InChIKey of 1-[2-chloro-3-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is UJWCMRIWXYGYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O/c1-2-19-6-8-20(9-7-19)11-5-3-4-10(12(11)15)13(21)14(16,17)18/h3-5H,2,6-9H2,1H3.
What are the key properties of 1-[2-chloro-3-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethanone?
1-[2-chloro-3-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 320.74 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 67532477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).