2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one

C14H11F10N3O — CID 4530139

IUPAC2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
SMILESO=C(N1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F10N3O/c15-11(16,13(20,21)14(22,23)24)10(28)27-5-3-26(4-6-27)9-2-1-8(7-25-9)12(17,18)19/h1-2,7H,3-6H2
InChIKeyOXRZEKRCICERJL-UHFFFAOYSA-N
MW427.24 g/mol
LogP3.58
Rot. Bonds3

About 2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one

2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one (PubChem CID 4530139) has the molecular formula C14H11F10N3O and a molecular weight of 427.24 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
PubChem CID4530139
Molecular FormulaC14H11F10N3O
Molecular Weight427.24 g/mol
Exact Mass427.07
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
SMILESO=C(N1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F10N3O/c15-11(16,13(20,21)14(22,23)24)10(28)27-5-3-26(4-6-27)9-2-1-8(7-25-9)12(17,18)19/h1-2,7H,3-6H2
InChIKeyOXRZEKRCICERJL-UHFFFAOYSA-N
XLogP3.58
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 91745165
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 51673380
2,2,2-trifluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 47085107
4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzamide
CID 30863667
(2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 51163234
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
imidazol-1-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4784723
4-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-1-one
CID 78772282
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 3520236
N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
CID 55701768

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one (CID 4530139) is 2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one is O=C(N1CCN(c2ccc(C(F)(F)F)cn2)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-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
The InChIKey is OXRZEKRCICERJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F10N3O/c15-11(16,13(20,21)14(22,23)24)10(28)27-5-3-26(4-6-27)9-2-1-8(7-25-9)12(17,18)19/h1-2,7H,3-6H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one has a molecular weight of 427.24 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 4530139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).