ethyl 2-(2,3,4-trifluorophenyl)propanoate

C11H11F3O2 — CID 117047580

IUPACethyl 2-(2,3,4-trifluorophenyl)propanoate
SMILESCCOC(=O)C(C)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H11F3O2/c1-3-16-11(15)6(2)7-4-5-8(12)10(14)9(7)13/h4-6H,3H2,1-2H3
InChIKeyOCRCDYTYIOGFBK-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.77
Rot. Bonds3

About ethyl 2-(2,3,4-trifluorophenyl)propanoate

ethyl 2-(2,3,4-trifluorophenyl)propanoate (PubChem CID 117047580) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is ethyl 2-(2,3,4-trifluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(2,3,4-trifluorophenyl)propanoate
PubChem CID117047580
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Nameethyl 2-(2,3,4-trifluorophenyl)propanoate
SMILESCCOC(=O)C(C)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H11F3O2/c1-3-16-11(15)6(2)7-4-5-8(12)10(14)9(7)13/h4-6H,3H2,1-2H3
InChIKeyOCRCDYTYIOGFBK-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.77
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 3-methyl-2-(2,3,4-trifluorophenyl)butanoate
CID 62963748
diethyl 2-(2,3-difluorophenyl)propanedioate
CID 63990453
ethyl 2-(2,6-difluoro-3-propan-2-ylphenyl)-2-hydroxyacetate
CID 117398911
2-methyl-1-(2,3,4-trifluorophenyl)butan-1-ol
CID 63718158
ethyl 2-[4-methyl-3-(3,4,5-trifluoro-2-methylphenyl)phenyl]propanoate
CID 175327024
1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate
CID 174398828
ethyl 2-(2-ethylphenyl)propanoate
CID 105459112
ethyl 2,3-difluorobenzoate
CID 2761174
diethyl 2-(2-fluorophenyl)propanedioate
CID 22325508
ethyl (3S)-3-amino-3-(2,3-difluorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247764
pentan-2-yl 2,6-difluoro-3-methylbenzoate
CID 91722176
methyl 3-(2,3,4-trifluorophenyl)butanoate
CID 171372839

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3,4-trifluorophenyl)propanoate?
The IUPAC name of ethyl 2-(2,3,4-trifluorophenyl)propanoate (CID 117047580) is ethyl 2-(2,3,4-trifluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-(2,3,4-trifluorophenyl)propanoate?
The canonical SMILES for ethyl 2-(2,3,4-trifluorophenyl)propanoate is CCOC(=O)C(C)c1ccc(F)c(F)c1F.
What is the InChIKey of ethyl 2-(2,3,4-trifluorophenyl)propanoate?
The InChIKey is OCRCDYTYIOGFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-3-16-11(15)6(2)7-4-5-8(12)10(14)9(7)13/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(2,3,4-trifluorophenyl)propanoate?
ethyl 2-(2,3,4-trifluorophenyl)propanoate has a molecular weight of 232.20 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3,4-trifluorophenyl)propanoate is sourced from PubChem (CID 117047580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).