1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone

C15H18F4N2O2 — CID 84593093

IUPAC1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C15H18F4N2O2/c1-23-10-14(22)21-6-4-20(5-7-21)9-11-2-3-12(16)8-13(11)15(17,18)19/h2-3,8H,4-7,9-10H2,1H3
InChIKeyJFGLBOHWAOFKCK-UHFFFAOYSA-N
MW334.31 g/mol
LogP2.14
Rot. Bonds4

About 1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone

1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone (PubChem CID 84593093) has the molecular formula C15H18F4N2O2 and a molecular weight of 334.31 g/mol. Its IUPAC name is 1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone
PubChem CID84593093
Molecular FormulaC15H18F4N2O2
Molecular Weight334.31 g/mol
Exact Mass334.13
IUPAC Name1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C15H18F4N2O2/c1-23-10-14(22)21-6-4-20(5-7-21)9-11-2-3-12(16)8-13(11)15(17,18)19/h2-3,8H,4-7,9-10H2,1H3
InChIKeyJFGLBOHWAOFKCK-UHFFFAOYSA-N
XLogP2.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 75514897
methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97151826
1-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]-2-methoxyethanone
CID 56813387
3-amino-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107321153
1-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methoxyethanone
CID 110898010
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
3-(2,3-dichlorophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-yn-1-one
CID 140811861
2-[4-(2-methoxyacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429545
N-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 112796113
(3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide
CID 128983034
1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-2-one
CID 117115013
2-[4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol
CID 71136901

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone (CID 84593093) is 1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone?
The InChIKey is JFGLBOHWAOFKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4N2O2/c1-23-10-14(22)21-6-4-20(5-7-21)9-11-2-3-12(16)8-13(11)15(17,18)19/h2-3,8H,4-7,9-10H2,1H3.
What are the key properties of 1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone?
1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone has a molecular weight of 334.31 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 84593093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).