4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid

C13H11F3O4 — CID 117465468

IUPAC4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid
SMILESO=C(O)CC(c1cc(F)c(C(=O)O)c(F)c1F)C1CC1
InChIInChI=1S/C13H11F3O4/c14-8-3-7(6(4-9(17)18)5-1-2-5)11(15)12(16)10(8)13(19)20/h3,5-6H,1-2,4H2,(H,17,18)(H,19,20)
InChIKeyZUFDRFOTCOYVTD-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.77
Rot. Bonds5

About 4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid

4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid (PubChem CID 117465468) has the molecular formula C13H11F3O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is 4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid.

Molecular Properties

Compound Name4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid
PubChem CID117465468
Molecular FormulaC13H11F3O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid
SMILESO=C(O)CC(c1cc(F)c(C(=O)O)c(F)c1F)C1CC1
InChIInChI=1S/C13H11F3O4/c14-8-3-7(6(4-9(17)18)5-1-2-5)11(15)12(16)10(8)13(19)20/h3,5-6H,1-2,4H2,(H,17,18)(H,19,20)
InChIKeyZUFDRFOTCOYVTD-UHFFFAOYSA-N
XLogP2.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid
CID 117107877
3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid
CID 117398801
3-cyclopropyl-3-(2-fluoro-3,5-dimethylphenyl)propanoic acid
CID 117344917
3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
CID 117433647
3-cyclopropyl-3-(5-ethyl-2,4-difluorophenyl)propanoic acid
CID 117388767
3-cyclopropyl-3-(2-fluoro-3-hydroxy-5-methylphenyl)propanoic acid
CID 117348794
2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid
CID 117383305
(3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)propanoic acid
CID 124582441
3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321662
3-cyclopropyl-3-(5-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321663
3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid
CID 117451453
3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid
CID 117443249

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid?
The IUPAC name of 4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid (CID 117465468) is 4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid.
What is the SMILES notation for 4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid?
The canonical SMILES for 4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid is O=C(O)CC(c1cc(F)c(C(=O)O)c(F)c1F)C1CC1.
What is the InChIKey of 4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid?
The InChIKey is ZUFDRFOTCOYVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4/c14-8-3-7(6(4-9(17)18)5-1-2-5)11(15)12(16)10(8)13(19)20/h3,5-6H,1-2,4H2,(H,17,18)(H,19,20).
What are the key properties of 4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid?
4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid has a molecular weight of 288.22 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid is sourced from PubChem (CID 117465468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).