methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate

C13H10F6O3 — CID 146008638

IUPACmethyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H10F6O3/c1-22-11(21)5-4-10(20)8-3-2-7(12(14,15)16)6-9(8)13(17,18)19/h2-3,6H,4-5H2,1H3
InChIKeyFUMGHZLFAOWATO-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.86
Rot. Bonds4

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

methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate (PubChem CID 146008638) has the molecular formula C13H10F6O3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate
PubChem CID146008638
Molecular FormulaC13H10F6O3
Molecular Weight328.21 g/mol
Exact Mass328.05
IUPAC Namemethyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H10F6O3/c1-22-11(21)5-4-10(20)8-3-2-7(12(14,15)16)6-9(8)13(17,18)19/h2-3,6H,4-5H2,1H3
InChIKeyFUMGHZLFAOWATO-UHFFFAOYSA-N
XLogP3.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 82550609
ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146008654
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 146009067
3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625236
methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate
CID 59845787
methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 146008143
methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
CID 114859571
4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate
CID 129319237
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024
4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one
CID 102752652

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate (CID 146008638) is methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate?
The InChIKey is FUMGHZLFAOWATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6O3/c1-22-11(21)5-4-10(20)8-3-2-7(12(14,15)16)6-9(8)13(17,18)19/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate?
methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate has a molecular weight of 328.21 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 146008638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).