ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate

C13H15F3O2 — CID 62963748

IUPACethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate
SMILESCCOC(=O)C(c1ccc(F)c(F)c1F)C(C)C
InChIInChI=1S/C13H15F3O2/c1-4-18-13(17)10(7(2)3)8-5-6-9(14)12(16)11(8)15/h5-7,10H,4H2,1-3H3
InChIKeyMKDXQYMDWBULGR-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.41
Rot. Bonds4

About ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate

ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate (PubChem CID 62963748) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate
PubChem CID62963748
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Nameethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate
SMILESCCOC(=O)C(c1ccc(F)c(F)c1F)C(C)C
InChIInChI=1S/C13H15F3O2/c1-4-18-13(17)10(7(2)3)8-5-6-9(14)12(16)11(8)15/h5-7,10H,4H2,1-3H3
InChIKeyMKDXQYMDWBULGR-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2,3,4-trifluorophenyl)propanoate
CID 117047580
ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate
CID 55195804
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
ethyl 2-(2,6-difluoro-3-propan-2-ylphenyl)-2-hydroxyacetate
CID 117398911
ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate
CID 58288191
2-methyl-1-(2,3,4-trifluorophenyl)butan-1-ol
CID 63718158
diethyl 2-(2,3-difluorophenyl)propanedioate
CID 63990453
ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate
CID 79690318
1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate
CID 174398828
methyl 3-(2,3,4-trifluorophenyl)butanoate
CID 171372839
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 64532781

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate (CID 62963748) is ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate is CCOC(=O)C(c1ccc(F)c(F)c1F)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate?
The InChIKey is MKDXQYMDWBULGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-4-18-13(17)10(7(2)3)8-5-6-9(14)12(16)11(8)15/h5-7,10H,4H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate?
ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate has a molecular weight of 260.25 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate is sourced from PubChem (CID 62963748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).