2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

C15H12F10N2O — CID 91745165

IUPAC2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESO=C(N1CCN(c2ccc(C(F)(F)F)cc2)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H12F10N2O/c16-12(17,14(21,22)15(23,24)25)11(28)27-7-5-26(6-8-27)10-3-1-9(2-4-10)13(18,19)20/h1-4H,5-8H2
InChIKeyYUAMGTKUVJODJD-UHFFFAOYSA-N
MW426.25 g/mol
LogP4.19
Rot. Bonds3

About 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 91745165) has the molecular formula C15H12F10N2O and a molecular weight of 426.25 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
PubChem CID91745165
Molecular FormulaC15H12F10N2O
Molecular Weight426.25 g/mol
Exact Mass426.08
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESO=C(N1CCN(c2ccc(C(F)(F)F)cc2)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H12F10N2O/c16-12(17,14(21,22)15(23,24)25)11(28)27-7-5-26(6-8-27)10-3-1-9(2-4-10)13(18,19)20/h1-4H,5-8H2
InChIKeyYUAMGTKUVJODJD-UHFFFAOYSA-N
XLogP4.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.25
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one
CID 4065840
2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
CID 4530139
(2R)-2-amino-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
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[4-(4-hydroxyphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 8779377
2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 3520236
4-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 167913460
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid
CID 6736505
[4-(4-ethylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113075921
9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid
CID 71523643
N-propyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113103275
4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4614489
(1-cyclopentylpyrrolidin-3-yl)-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (CID 91745165) is 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is O=C(N1CCN(c2ccc(C(F)(F)F)cc2)CC1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The InChIKey is YUAMGTKUVJODJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F10N2O/c16-12(17,14(21,22)15(23,24)25)11(28)27-7-5-26(6-8-27)10-3-1-9(2-4-10)13(18,19)20/h1-4H,5-8H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 426.25 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 91745165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).