3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminobutan-2-one

C8H10F3NO — CID 89073507

IUPAC3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminobutan-2-one
SMILESCC(=O)/C(C)=N/C=C(\C)C(F)(F)F
InChIInChI=1S/C8H10F3NO/c1-5(8(9,10)11)4-12-6(2)7(3)13/h4H,1-3H3/b5-4+,12-6+
InChIKeyVGOAYZBGQTVPDV-ICLXBRQCSA-N
MW193.17 g/mol
LogP2.50
Rot. Bonds2

About 3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminobutan-2-one

3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminobutan-2-one (PubChem CID 89073507) has the molecular formula C8H10F3NO and a molecular weight of 193.17 g/mol. Its IUPAC name is 3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminobutan-2-one.

Molecular Properties

Compound Name3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminobutan-2-one
PubChem CID89073507
Molecular FormulaC8H10F3NO
Molecular Weight193.17 g/mol
Exact Mass193.07
IUPAC Name3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminobutan-2-one
SMILESCC(=O)/C(C)=N/C=C(\C)C(F)(F)F
InChIInChI=1S/C8H10F3NO/c1-5(8(9,10)11)4-12-6(2)7(3)13/h4H,1-3H3/b5-4+,12-6+
InChIKeyVGOAYZBGQTVPDV-ICLXBRQCSA-N
XLogP2.50
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminobutan-2-one?
The IUPAC name of 3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminobutan-2-one (CID 89073507) is 3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminobutan-2-one.
What is the SMILES notation for 3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminobutan-2-one?
The canonical SMILES for 3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminobutan-2-one is CC(=O)/C(C)=N/C=C(\C)C(F)(F)F.
What is the InChIKey of 3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminobutan-2-one?
The InChIKey is VGOAYZBGQTVPDV-ICLXBRQCSA-N. The full InChI is InChI=1S/C8H10F3NO/c1-5(8(9,10)11)4-12-6(2)7(3)13/h4H,1-3H3/b5-4+,12-6+.
What are the key properties of 3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminobutan-2-one?
3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminobutan-2-one has a molecular weight of 193.17 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminobutan-2-one is sourced from PubChem (CID 89073507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).