[3-cyano-2,5,6-tris(fluoromethyl)phenyl]methyl 3-oxobutanoate

C15H14F3NO3 — CID 174309506

IUPAC[3-cyano-2,5,6-tris(fluoromethyl)phenyl]methyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCc1c(CF)c(C#N)cc(CF)c1CF
InChIInChI=1S/C15H14F3NO3/c1-9(20)2-15(21)22-8-14-12(5-17)10(4-16)3-11(7-19)13(14)6-18/h3H,2,4-6,8H2,1H3
InChIKeyKQMMFNAKTKKVIL-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.99
Rot. Bonds7

About [3-cyano-2,5,6-tris(fluoromethyl)phenyl]methyl 3-oxobutanoate

[3-cyano-2,5,6-tris(fluoromethyl)phenyl]methyl 3-oxobutanoate (PubChem CID 174309506) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is [3-cyano-2,5,6-tris(fluoromethyl)phenyl]methyl 3-oxobutanoate.

Molecular Properties

Compound Name[3-cyano-2,5,6-tris(fluoromethyl)phenyl]methyl 3-oxobutanoate
PubChem CID174309506
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Name[3-cyano-2,5,6-tris(fluoromethyl)phenyl]methyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCc1c(CF)c(C#N)cc(CF)c1CF
InChIInChI=1S/C15H14F3NO3/c1-9(20)2-15(21)22-8-14-12(5-17)10(4-16)3-11(7-19)13(14)6-18/h3H,2,4-6,8H2,1H3
InChIKeyKQMMFNAKTKKVIL-UHFFFAOYSA-N
XLogP2.99
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2,4,5-tris(fluoromethyl)benzonitrile;ethyl 3-oxohexanoate
CID 174765497
[2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate
CID 70128159
(4-acetamido-5-cyano-2-methylphenyl)methyl acetate
CID 57354043
ethyl 2-(2-chloro-6-cyano-4-hydroxyphenyl)acetate
CID 134653188
methyl 2-[4-(aminomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134658267
ethyl 2-(2-cyano-6-fluoro-4-methylphenyl)acetate
CID 134632248
ethyl 2-(5-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134655699
ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655496
benzonitrile;ethyl 3-oxobutanoate
CID 174248493
methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
CID 131304659
ethyl 2-[3-cyano-5-hydroxy-2-(trifluoromethoxy)phenyl]acetate
CID 134654219
ethyl 2-[2-cyano-4-(difluoromethyl)-6-(hydroxymethyl)phenyl]acetate
CID 134655251

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2,5,6-tris(fluoromethyl)phenyl]methyl 3-oxobutanoate?
The IUPAC name of [3-cyano-2,5,6-tris(fluoromethyl)phenyl]methyl 3-oxobutanoate (CID 174309506) is [3-cyano-2,5,6-tris(fluoromethyl)phenyl]methyl 3-oxobutanoate.
What is the SMILES notation for [3-cyano-2,5,6-tris(fluoromethyl)phenyl]methyl 3-oxobutanoate?
The canonical SMILES for [3-cyano-2,5,6-tris(fluoromethyl)phenyl]methyl 3-oxobutanoate is CC(=O)CC(=O)OCc1c(CF)c(C#N)cc(CF)c1CF.
What is the InChIKey of [3-cyano-2,5,6-tris(fluoromethyl)phenyl]methyl 3-oxobutanoate?
The InChIKey is KQMMFNAKTKKVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c1-9(20)2-15(21)22-8-14-12(5-17)10(4-16)3-11(7-19)13(14)6-18/h3H,2,4-6,8H2,1H3.
What are the key properties of [3-cyano-2,5,6-tris(fluoromethyl)phenyl]methyl 3-oxobutanoate?
[3-cyano-2,5,6-tris(fluoromethyl)phenyl]methyl 3-oxobutanoate has a molecular weight of 313.28 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2,5,6-tris(fluoromethyl)phenyl]methyl 3-oxobutanoate is sourced from PubChem (CID 174309506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).