2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid

C14H15F3O4 — CID 103974790

IUPAC2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid
SMILESCCOC(=O)C(CC(F)(F)F)(C(=O)O)c1ccccc1C
InChIInChI=1S/C14H15F3O4/c1-3-21-12(20)13(11(18)19,8-14(15,16)17)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,18,19)
InChIKeyYSPWYRQRXUVHDZ-UHFFFAOYSA-N
MW304.26 g/mol
LogP2.83
Rot. Bonds5

About 2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid

2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid (PubChem CID 103974790) has the molecular formula C14H15F3O4 and a molecular weight of 304.26 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid
PubChem CID103974790
Molecular FormulaC14H15F3O4
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Name2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid
SMILESCCOC(=O)C(CC(F)(F)F)(C(=O)O)c1ccccc1C
InChIInChI=1S/C14H15F3O4/c1-3-21-12(20)13(11(18)19,8-14(15,16)17)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,18,19)
InChIKeyYSPWYRQRXUVHDZ-UHFFFAOYSA-N
XLogP2.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103985457
2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
CID 103974959
2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid
CID 103974974
2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid
CID 103974975
diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate
CID 114982602
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
2-(2-bromophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103975095
2-(2-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974934
2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid
CID 103975091
2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid
CID 103975096
2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid
CID 103974913
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid?
The IUPAC name of 2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid (CID 103974790) is 2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid is CCOC(=O)C(CC(F)(F)F)(C(=O)O)c1ccccc1C.
What is the InChIKey of 2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid?
The InChIKey is YSPWYRQRXUVHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4/c1-3-21-12(20)13(11(18)19,8-14(15,16)17)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid?
2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid has a molecular weight of 304.26 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid is sourced from PubChem (CID 103974790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).