methyl 4-acetyl-6-fluoro-2-methyl-5-(trifluoromethyl)-4H-pyran-3-carboxylate

C11H10F4O4 — CID 101034577

IUPACmethyl 4-acetyl-6-fluoro-2-methyl-5-(trifluoromethyl)-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(F)=C(C(F)(F)F)C1C(C)=O
InChIInChI=1S/C11H10F4O4/c1-4(16)6-7(10(17)18-3)5(2)19-9(12)8(6)11(13,14)15/h6H,1-3H3
InChIKeyGKDOXAVPJDPKLH-UHFFFAOYSA-N
MW282.19 g/mol
LogP2.41
Rot. Bonds2

About methyl 4-acetyl-6-fluoro-2-methyl-5-(trifluoromethyl)-4H-pyran-3-carboxylate

methyl 4-acetyl-6-fluoro-2-methyl-5-(trifluoromethyl)-4H-pyran-3-carboxylate (PubChem CID 101034577) has the molecular formula C11H10F4O4 and a molecular weight of 282.19 g/mol. Its IUPAC name is methyl 4-acetyl-6-fluoro-2-methyl-5-(trifluoromethyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyl-6-fluoro-2-methyl-5-(trifluoromethyl)-4H-pyran-3-carboxylate
PubChem CID101034577
Molecular FormulaC11H10F4O4
Molecular Weight282.19 g/mol
Exact Mass282.05
IUPAC Namemethyl 4-acetyl-6-fluoro-2-methyl-5-(trifluoromethyl)-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(F)=C(C(F)(F)F)C1C(C)=O
InChIInChI=1S/C11H10F4O4/c1-4(16)6-7(10(17)18-3)5(2)19-9(12)8(6)11(13,14)15/h6H,1-3H3
InChIKeyGKDOXAVPJDPKLH-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 101114817
CID 101114817
CID 102132840
CID 102132840
CID 162536513
CID 162536513

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyl-6-fluoro-2-methyl-5-(trifluoromethyl)-4H-pyran-3-carboxylate?
The IUPAC name of methyl 4-acetyl-6-fluoro-2-methyl-5-(trifluoromethyl)-4H-pyran-3-carboxylate (CID 101034577) is methyl 4-acetyl-6-fluoro-2-methyl-5-(trifluoromethyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 4-acetyl-6-fluoro-2-methyl-5-(trifluoromethyl)-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 4-acetyl-6-fluoro-2-methyl-5-(trifluoromethyl)-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(F)=C(C(F)(F)F)C1C(C)=O.
What is the InChIKey of methyl 4-acetyl-6-fluoro-2-methyl-5-(trifluoromethyl)-4H-pyran-3-carboxylate?
The InChIKey is GKDOXAVPJDPKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O4/c1-4(16)6-7(10(17)18-3)5(2)19-9(12)8(6)11(13,14)15/h6H,1-3H3.
What are the key properties of methyl 4-acetyl-6-fluoro-2-methyl-5-(trifluoromethyl)-4H-pyran-3-carboxylate?
methyl 4-acetyl-6-fluoro-2-methyl-5-(trifluoromethyl)-4H-pyran-3-carboxylate has a molecular weight of 282.19 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyl-6-fluoro-2-methyl-5-(trifluoromethyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 101034577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).