4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one

C9H12F6N2O — CID 84714810

IUPAC4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one
SMILESO=C(CC(C(F)(F)F)C(F)(F)F)N1CCNCC1
InChIInChI=1S/C9H12F6N2O/c10-8(11,12)6(9(13,14)15)5-7(18)17-3-1-16-2-4-17/h6,16H,1-5H2
InChIKeyDODUVYBHWZDZMB-UHFFFAOYSA-N
MW278.20 g/mol
LogP1.55
Rot. Bonds2

About 4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one

4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one (PubChem CID 84714810) has the molecular formula C9H12F6N2O and a molecular weight of 278.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one
PubChem CID84714810
Molecular FormulaC9H12F6N2O
Molecular Weight278.20 g/mol
Exact Mass278.09
IUPAC Name4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one
SMILESO=C(CC(C(F)(F)F)C(F)(F)F)N1CCNCC1
InChIInChI=1S/C9H12F6N2O/c10-8(11,12)6(9(13,14)15)5-7(18)17-3-1-16-2-4-17/h6,16H,1-5H2
InChIKeyDODUVYBHWZDZMB-UHFFFAOYSA-N
XLogP1.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-1-piperazin-1-ylbutan-1-one
CID 10583332
1,10-di(piperazin-1-yl)decane-1,10-dione
CID 19981244
2-amino-4-oxo-4-piperazin-1-ylbutanoic acid
CID 70945873
1-(1,4-diazepan-1-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone
CID 102722259
(3R)-3,5,5-trimethyl-1-piperazin-1-ylhexan-1-one
CID 93256892
4-methyl-1-piperazin-1-ylpentan-1-one
CID 20596588
4-amino-3-methyl-1-piperazin-1-ylbutan-1-one
CID 81072124
3-methoxy-1-piperazin-1-ylbutan-1-one
CID 82504294
1-piperazin-1-ylbutan-1-one;hydrochloride
CID 67460380
ethane;4-methyl-1-piperazin-1-ylpentan-1-one
CID 143763421
3,3-dimorpholin-4-yl-1-piperazin-1-ylpropan-1-one
CID 175463060
3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119400450

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one (CID 84714810) is 4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one is O=C(CC(C(F)(F)F)C(F)(F)F)N1CCNCC1.
What is the InChIKey of 4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one?
The InChIKey is DODUVYBHWZDZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6N2O/c10-8(11,12)6(9(13,14)15)5-7(18)17-3-1-16-2-4-17/h6,16H,1-5H2.
What are the key properties of 4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one?
4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one has a molecular weight of 278.20 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one is sourced from PubChem (CID 84714810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).