ethyl (5R)-5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate

C9H9F3O4 — CID 166161631

IUPACethyl (5R)-5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate
SMILESCCOC(=O)C1=CC(=O)[C@](C)(C(F)(F)F)O1
InChIInChI=1S/C9H9F3O4/c1-3-15-7(14)5-4-6(13)8(2,16-5)9(10,11)12/h4H,3H2,1-2H3/t8-/m1/s1
InChIKeyBKMHFGWHLYPUGH-MRVPVSSYSA-N
MW238.16 g/mol
LogP1.35
Rot. Bonds2

About ethyl (5R)-5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate

ethyl (5R)-5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate (PubChem CID 166161631) has the molecular formula C9H9F3O4 and a molecular weight of 238.16 g/mol. Its IUPAC name is ethyl (5R)-5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate
PubChem CID166161631
Molecular FormulaC9H9F3O4
Molecular Weight238.16 g/mol
Exact Mass238.05
IUPAC Nameethyl (5R)-5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate
SMILESCCOC(=O)C1=CC(=O)[C@](C)(C(F)(F)F)O1
InChIInChI=1S/C9H9F3O4/c1-3-15-7(14)5-4-6(13)8(2,16-5)9(10,11)12/h4H,3H2,1-2H3/t8-/m1/s1
InChIKeyBKMHFGWHLYPUGH-MRVPVSSYSA-N
XLogP1.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate?
The IUPAC name of ethyl (5R)-5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate (CID 166161631) is ethyl (5R)-5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate.
What is the SMILES notation for ethyl (5R)-5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate?
The canonical SMILES for ethyl (5R)-5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate is CCOC(=O)C1=CC(=O)[C@](C)(C(F)(F)F)O1.
What is the InChIKey of ethyl (5R)-5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate?
The InChIKey is BKMHFGWHLYPUGH-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H9F3O4/c1-3-15-7(14)5-4-6(13)8(2,16-5)9(10,11)12/h4H,3H2,1-2H3/t8-/m1/s1.
What are the key properties of ethyl (5R)-5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate?
ethyl (5R)-5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate has a molecular weight of 238.16 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate is sourced from PubChem (CID 166161631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).