3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride

C8H14ClF3N2O — CID 119400450

IUPAC3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCC(C(=O)N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C8H13F3N2O.ClH/c1-6(8(9,10)11)7(14)13-4-2-12-3-5-13;/h6,12H,2-5H2,1H3;1H
InChIKeyPKTHXOJZULPDAM-UHFFFAOYSA-N
MW246.66 g/mol
LogP1.04
Rot. Bonds1

About 3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride

3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride (PubChem CID 119400450) has the molecular formula C8H14ClF3N2O and a molecular weight of 246.66 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride
PubChem CID119400450
Molecular FormulaC8H14ClF3N2O
Molecular Weight246.66 g/mol
Exact Mass246.07
IUPAC Name3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCC(C(=O)N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C8H13F3N2O.ClH/c1-6(8(9,10)11)7(14)13-4-2-12-3-5-13;/h6,12H,2-5H2,1H3;1H
InChIKeyPKTHXOJZULPDAM-UHFFFAOYSA-N
XLogP1.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2,3,3-trimethyl-1-piperazin-1-ylbutan-1-one
CID 59979591
2-(dimethylamino)-3,3,3-trifluoro-1-piperazin-1-ylpropan-1-one
CID 90923181
(2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 23656139
1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride
CID 119934179
2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 107754716
2,2-difluoro-1-piperazin-1-ylpropan-1-one
CID 116840399
2-(dimethylamino)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 82508777
3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride
CID 119402338
2-methyl-1,3-di(piperazin-1-yl)propan-1-one
CID 82511421
2,3-dimethyl-1-morpholin-4-yl-4-piperazin-1-ylbutane-1,4-dione
CID 173096762
4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one
CID 84714810
tert-butyl-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamic acid
CID 175810049

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride (CID 119400450) is 3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride is CC(C(=O)N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride?
The InChIKey is PKTHXOJZULPDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O.ClH/c1-6(8(9,10)11)7(14)13-4-2-12-3-5-13;/h6,12H,2-5H2,1H3;1H.
What are the key properties of 3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride?
3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride has a molecular weight of 246.66 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 119400450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).