2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid

C12H8F6O3 — CID 71651332

IUPAC2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid
SMILESCCc1c(C(=O)C(=O)O)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H8F6O3/c1-2-6-7(9(19)10(20)21)3-5(11(13,14)15)4-8(6)12(16,17)18/h3-4H,2H2,1H3,(H,20,21)
InChIKeyIBPMRSUHOAMSFZ-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.55
Rot. Bonds3

About 2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid

2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid (PubChem CID 71651332) has the molecular formula C12H8F6O3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid
PubChem CID71651332
Molecular FormulaC12H8F6O3
Molecular Weight314.18 g/mol
Exact Mass314.04
IUPAC Name2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid
SMILESCCc1c(C(=O)C(=O)O)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H8F6O3/c1-2-6-7(9(19)10(20)21)3-5(11(13,14)15)4-8(6)12(16,17)18/h3-4H,2H2,1H3,(H,20,21)
InChIKeyIBPMRSUHOAMSFZ-UHFFFAOYSA-N
XLogP3.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3,5-bis(trifluoromethyl)benzoic acid
CID 53430558
1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene
CID 135742809
2-[2,6-diethyl-4-(trifluoromethyl)phenyl]acetic acid
CID 66707586
bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone
CID 139698506
2-(2-ethyl-5-fluoro-3-methoxyphenyl)-2-oxoacetic acid
CID 117324853
2-[4-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 135742818
2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]-2-oxoacetic acid
CID 117454085
2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid
CID 73011943
1-[3-ethyl-2-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 131276925
4-ethyl-2,5-bis(trifluoromethyl)phenol
CID 135742857
methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate
CID 134645650
2-(3-ethyl-2,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid
CID 24973282

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid (CID 71651332) is 2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid is CCc1c(C(=O)C(=O)O)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid?
The InChIKey is IBPMRSUHOAMSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6O3/c1-2-6-7(9(19)10(20)21)3-5(11(13,14)15)4-8(6)12(16,17)18/h3-4H,2H2,1H3,(H,20,21).
What are the key properties of 2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid?
2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid has a molecular weight of 314.18 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 71651332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).