but-2-enedioic acid;2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone

C12H14F3NO5 — CID 67880222

IUPACbut-2-enedioic acid;2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
SMILESCN1CCC=C(C(=O)C(F)(F)F)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C8H10F3NO.C4H4O4/c1-12-4-2-3-6(5-12)7(13)8(9,10)11;5-3(6)1-2-4(7)8/h3H,2,4-5H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyFIKGCOIPFOCOFZ-UHFFFAOYSA-N
MW309.24 g/mol
LogP1.09
Rot. Bonds3

About but-2-enedioic acid;2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone

but-2-enedioic acid;2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone (PubChem CID 67880222) has the molecular formula C12H14F3NO5 and a molecular weight of 309.24 g/mol. Its IUPAC name is but-2-enedioic acid;2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone.

Molecular Properties

Compound Namebut-2-enedioic acid;2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
PubChem CID67880222
Molecular FormulaC12H14F3NO5
Molecular Weight309.24 g/mol
Exact Mass309.08
IUPAC Namebut-2-enedioic acid;2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
SMILESCN1CCC=C(C(=O)C(F)(F)F)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C8H10F3NO.C4H4O4/c1-12-4-2-3-6(5-12)7(13)8(9,10)11;5-3(6)1-2-4(7)8/h3H,2,4-5H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyFIKGCOIPFOCOFZ-UHFFFAOYSA-N
XLogP1.09
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone?
The IUPAC name of but-2-enedioic acid;2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone (CID 67880222) is but-2-enedioic acid;2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone.
What is the SMILES notation for but-2-enedioic acid;2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone?
The canonical SMILES for but-2-enedioic acid;2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone is CN1CCC=C(C(=O)C(F)(F)F)C1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone?
The InChIKey is FIKGCOIPFOCOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO.C4H4O4/c1-12-4-2-3-6(5-12)7(13)8(9,10)11;5-3(6)1-2-4(7)8/h3H,2,4-5H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone?
but-2-enedioic acid;2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone has a molecular weight of 309.24 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone is sourced from PubChem (CID 67880222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).