3-[5-(2,2,2-trifluoroacetyl)furan-3-yl]benzoic acid

C13H7F3O4 — CID 67323660

IUPAC3-[5-(2,2,2-trifluoroacetyl)furan-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2coc(C(=O)C(F)(F)F)c2)c1
InChIInChI=1S/C13H7F3O4/c14-13(15,16)11(17)10-5-9(6-20-10)7-2-1-3-8(4-7)12(18)19/h1-6H,(H,18,19)
InChIKeyFISDTMPPYOFRAR-UHFFFAOYSA-N
MW284.19 g/mol
LogP3.39
Rot. Bonds3

About 3-[5-(2,2,2-trifluoroacetyl)furan-3-yl]benzoic acid

3-[5-(2,2,2-trifluoroacetyl)furan-3-yl]benzoic acid (PubChem CID 67323660) has the molecular formula C13H7F3O4 and a molecular weight of 284.19 g/mol. Its IUPAC name is 3-[5-(2,2,2-trifluoroacetyl)furan-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2,2,2-trifluoroacetyl)furan-3-yl]benzoic acid
PubChem CID67323660
Molecular FormulaC13H7F3O4
Molecular Weight284.19 g/mol
Exact Mass284.03
IUPAC Name3-[5-(2,2,2-trifluoroacetyl)furan-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2coc(C(=O)C(F)(F)F)c2)c1
InChIInChI=1S/C13H7F3O4/c14-13(15,16)11(17)10-5-9(6-20-10)7-2-1-3-8(4-7)12(18)19/h1-6H,(H,18,19)
InChIKeyFISDTMPPYOFRAR-UHFFFAOYSA-N
XLogP3.39
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2,2-trifluoroacetyl)furan-3-yl]benzoic acid?
The IUPAC name of 3-[5-(2,2,2-trifluoroacetyl)furan-3-yl]benzoic acid (CID 67323660) is 3-[5-(2,2,2-trifluoroacetyl)furan-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(2,2,2-trifluoroacetyl)furan-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(2,2,2-trifluoroacetyl)furan-3-yl]benzoic acid is O=C(O)c1cccc(-c2coc(C(=O)C(F)(F)F)c2)c1.
What is the InChIKey of 3-[5-(2,2,2-trifluoroacetyl)furan-3-yl]benzoic acid?
The InChIKey is FISDTMPPYOFRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3O4/c14-13(15,16)11(17)10-5-9(6-20-10)7-2-1-3-8(4-7)12(18)19/h1-6H,(H,18,19).
What are the key properties of 3-[5-(2,2,2-trifluoroacetyl)furan-3-yl]benzoic acid?
3-[5-(2,2,2-trifluoroacetyl)furan-3-yl]benzoic acid has a molecular weight of 284.19 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2,2-trifluoroacetyl)furan-3-yl]benzoic acid is sourced from PubChem (CID 67323660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).