3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride

C12H22ClF3N2O — CID 71782653

IUPAC3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCC(C)(C)CC(=O)N1CCN(CC(F)(F)F)CC1.Cl
InChIInChI=1S/C12H21F3N2O.ClH/c1-11(2,3)8-10(18)17-6-4-16(5-7-17)9-12(13,14)15;/h4-9H2,1-3H3;1H
InChIKeyJCVMPQZWHMWRIB-UHFFFAOYSA-N
MW302.77 g/mol
LogP2.55
Rot. Bonds2

About 3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride

3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 71782653) has the molecular formula C12H22ClF3N2O and a molecular weight of 302.77 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride
PubChem CID71782653
Molecular FormulaC12H22ClF3N2O
Molecular Weight302.77 g/mol
Exact Mass302.14
IUPAC Name3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCC(C)(C)CC(=O)N1CCN(CC(F)(F)F)CC1.Cl
InChIInChI=1S/C12H21F3N2O.ClH/c1-11(2,3)8-10(18)17-6-4-16(5-7-17)9-12(13,14)15;/h4-9H2,1-3H3;1H
InChIKeyJCVMPQZWHMWRIB-UHFFFAOYSA-N
XLogP2.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one
CID 90142666
1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 71782652
2-(methylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 61260523
ethane;1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 143483059
2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 114327524
3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119844331
1-(4-aminopiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 144808257
5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid
CID 43580112
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 107471862
2-pyrrol-1-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 131926315
4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide
CID 59072038

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride (CID 71782653) is 3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride is CC(C)(C)CC(=O)N1CCN(CC(F)(F)F)CC1.Cl.
What is the InChIKey of 3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is JCVMPQZWHMWRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O.ClH/c1-11(2,3)8-10(18)17-6-4-16(5-7-17)9-12(13,14)15;/h4-9H2,1-3H3;1H.
What are the key properties of 3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride?
3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 302.77 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 71782653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).