methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate

C13H13F3O3 — CID 146009067

IUPACmethyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C13H13F3O3/c1-8-9(11(17)6-7-12(18)19-2)4-3-5-10(8)13(14,15)16/h3-5H,6-7H2,1-2H3
InChIKeyPKGXAKZMBGILEO-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.15
Rot. Bonds4

About methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate

methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate (PubChem CID 146009067) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate
PubChem CID146009067
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Namemethyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C13H13F3O3/c1-8-9(11(17)6-7-12(18)19-2)4-3-5-10(8)13(14,15)16/h3-5H,6-7H2,1-2H3
InChIKeyPKGXAKZMBGILEO-UHFFFAOYSA-N
XLogP3.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one
CID 146009070
1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009091
methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate
CID 146008638
N,2-dimethyl-3-(trifluoromethyl)benzamide
CID 67627642
2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid
CID 54402075
ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate
CID 91658503
methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 175837074
methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate
CID 71683330
2-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one
CID 146009043
3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134625977
methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 154593389
methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 82550609

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate (CID 146009067) is methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate is COC(=O)CCC(=O)c1cccc(C(F)(F)F)c1C.
What is the InChIKey of methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate?
The InChIKey is PKGXAKZMBGILEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-8-9(11(17)6-7-12(18)19-2)4-3-5-10(8)13(14,15)16/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate?
methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate has a molecular weight of 274.24 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 146009067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).