4-hydroxy-6-methyl-3-[[2-(trifluoromethyl)phenyl]iminomethyl]pyran-2-one

C14H10F3NO3 — CID 135489601

IUPAC4-hydroxy-6-methyl-3-[[2-(trifluoromethyl)phenyl]iminomethyl]pyran-2-one
SMILESCc1cc(O)c(/C=N/c2ccccc2C(F)(F)F)c(=O)o1
InChIInChI=1S/C14H10F3NO3/c1-8-6-12(19)9(13(20)21-8)7-18-11-5-3-2-4-10(11)14(15,16)17/h2-7,19H,1H3/b18-7+
InChIKeyAGWJIJXMXISSMC-CNHKJKLMSA-N
MW297.23 g/mol
LogP3.42
Rot. Bonds2

About 4-hydroxy-6-methyl-3-[[2-(trifluoromethyl)phenyl]iminomethyl]pyran-2-one

4-hydroxy-6-methyl-3-[[2-(trifluoromethyl)phenyl]iminomethyl]pyran-2-one (PubChem CID 135489601) has the molecular formula C14H10F3NO3 and a molecular weight of 297.23 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[[2-(trifluoromethyl)phenyl]iminomethyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[[2-(trifluoromethyl)phenyl]iminomethyl]pyran-2-one
PubChem CID135489601
Molecular FormulaC14H10F3NO3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Name4-hydroxy-6-methyl-3-[[2-(trifluoromethyl)phenyl]iminomethyl]pyran-2-one
SMILESCc1cc(O)c(/C=N/c2ccccc2C(F)(F)F)c(=O)o1
InChIInChI=1S/C14H10F3NO3/c1-8-6-12(19)9(13(20)21-8)7-18-11-5-3-2-4-10(11)14(15,16)17/h2-7,19H,1H3/b18-7+
InChIKeyAGWJIJXMXISSMC-CNHKJKLMSA-N
XLogP3.42
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[[2-(trifluoromethyl)phenyl]iminomethyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[[2-(trifluoromethyl)phenyl]iminomethyl]pyran-2-one (CID 135489601) is 4-hydroxy-6-methyl-3-[[2-(trifluoromethyl)phenyl]iminomethyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[[2-(trifluoromethyl)phenyl]iminomethyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[[2-(trifluoromethyl)phenyl]iminomethyl]pyran-2-one is Cc1cc(O)c(/C=N/c2ccccc2C(F)(F)F)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[[2-(trifluoromethyl)phenyl]iminomethyl]pyran-2-one?
The InChIKey is AGWJIJXMXISSMC-CNHKJKLMSA-N. The full InChI is InChI=1S/C14H10F3NO3/c1-8-6-12(19)9(13(20)21-8)7-18-11-5-3-2-4-10(11)14(15,16)17/h2-7,19H,1H3/b18-7+.
What are the key properties of 4-hydroxy-6-methyl-3-[[2-(trifluoromethyl)phenyl]iminomethyl]pyran-2-one?
4-hydroxy-6-methyl-3-[[2-(trifluoromethyl)phenyl]iminomethyl]pyran-2-one has a molecular weight of 297.23 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[[2-(trifluoromethyl)phenyl]iminomethyl]pyran-2-one is sourced from PubChem (CID 135489601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).