1-[2-fluoro-6-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]phenyl]ethanone

C15H18F4N2O — CID 125130888

IUPAC1-[2-fluoro-6-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1c(F)cccc1N1CCN([C@H](C)C(F)(F)F)CC1
InChIInChI=1S/C15H18F4N2O/c1-10(22)14-12(16)4-3-5-13(14)21-8-6-20(7-9-21)11(2)15(17,18)19/h3-5,11H,6-9H2,1-2H3/t11-/m1/s1
InChIKeyIBFZSPGJBSKRQU-LLVKDONJSA-N
MW318.31 g/mol
LogP3.10
Rot. Bonds3

About 1-[2-fluoro-6-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]phenyl]ethanone

1-[2-fluoro-6-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]phenyl]ethanone (PubChem CID 125130888) has the molecular formula C15H18F4N2O and a molecular weight of 318.31 g/mol. Its IUPAC name is 1-[2-fluoro-6-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-6-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]phenyl]ethanone
PubChem CID125130888
Molecular FormulaC15H18F4N2O
Molecular Weight318.31 g/mol
Exact Mass318.14
IUPAC Name1-[2-fluoro-6-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1c(F)cccc1N1CCN([C@H](C)C(F)(F)F)CC1
InChIInChI=1S/C15H18F4N2O/c1-10(22)14-12(16)4-3-5-13(14)21-8-6-20(7-9-21)11(2)15(17,18)19/h3-5,11H,6-9H2,1-2H3/t11-/m1/s1
InChIKeyIBFZSPGJBSKRQU-LLVKDONJSA-N
XLogP3.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoro-6-thiomorpholin-4-ylphenyl)ethanone
CID 28787522
1-[4-(2-acetyl-3-fluorophenyl)piperazin-1-yl]propan-1-one
CID 133285215
1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone
CID 61419831
1-[2-fluoro-6-(4-propylazepan-1-yl)phenyl]ethanone
CID 62076817
1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone
CID 26449618
1-[2-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-6-fluorophenyl]ethanone;dihydrochloride
CID 167936540
1-[2-(4-cyclohexyloxypiperidin-1-yl)-6-fluorophenyl]ethanone
CID 133278302
2-[4-(2-acetyl-3-fluorophenyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 134032363
(3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide
CID 94434168
2-[4-(2-acetyl-3-fluorophenyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 55431961
1-[2-fluoro-6-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 112692568
1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 133314802

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-6-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]phenyl]ethanone (CID 125130888) is 1-[2-fluoro-6-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-6-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-6-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1c(F)cccc1N1CCN([C@H](C)C(F)(F)F)CC1.
What is the InChIKey of 1-[2-fluoro-6-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is IBFZSPGJBSKRQU-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18F4N2O/c1-10(22)14-12(16)4-3-5-13(14)21-8-6-20(7-9-21)11(2)15(17,18)19/h3-5,11H,6-9H2,1-2H3/t11-/m1/s1.
What are the key properties of 1-[2-fluoro-6-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]phenyl]ethanone?
1-[2-fluoro-6-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 318.31 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 125130888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).