2,2,2-trifluoro-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone

C11H18F3N3O — CID 21336766

IUPAC2,2,2-trifluoro-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(N1CCN[C@H](CN2CCCC2)C1)C(F)(F)F
InChIInChI=1S/C11H18F3N3O/c12-11(13,14)10(18)17-6-3-15-9(8-17)7-16-4-1-2-5-16/h9,15H,1-8H2/t9-/m1/s1
InChIKeyNTGDMJPXNBRJOS-SECBINFHSA-N
MW265.28 g/mol
LogP0.44
Rot. Bonds2

About 2,2,2-trifluoro-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone

2,2,2-trifluoro-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 21336766) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
PubChem CID21336766
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC Name2,2,2-trifluoro-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(N1CCN[C@H](CN2CCCC2)C1)C(F)(F)F
InChIInChI=1S/C11H18F3N3O/c12-11(13,14)10(18)17-6-3-15-9(8-17)7-16-4-1-2-5-16/h9,15H,1-8H2/t9-/m1/s1
InChIKeyNTGDMJPXNBRJOS-SECBINFHSA-N
XLogP0.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(piperidin-1-ylmethyl)piperazin-1-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 141128819
1-[(3S)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone
CID 70162239
1-[4-[2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]sulfonylethyl]piperazin-1-yl]ethanone
CID 70863762
2,2,2-trifluoro-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone
CID 82243511
2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 63198975
3-[[(2R)-2-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid
CID 175915905
1-(aziridin-2-ylmethyl)piperidine
CID 21193250
(Z)-but-2-enedioic acid;2-(pyrrolidin-1-ylmethyl)piperidine
CID 70383224
1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride
CID 50944168
ethanol;2,2,2-trifluoro-1-piperazin-1-ylethanone
CID 156843506
1-[[1-(4,4-dimethylpent-1-en-2-yl)imidazolidin-4-yl]methyl]piperidine
CID 166837394
1-[(3R)-3-(aminomethyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 95013458

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone (CID 21336766) is 2,2,2-trifluoro-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone is O=C(N1CCN[C@H](CN2CCCC2)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is NTGDMJPXNBRJOS-SECBINFHSA-N. The full InChI is InChI=1S/C11H18F3N3O/c12-11(13,14)10(18)17-6-3-15-9(8-17)7-16-4-1-2-5-16/h9,15H,1-8H2/t9-/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
2,2,2-trifluoro-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 265.28 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 21336766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).