3-(furan-3-yl)propanoic acid;2,2,2-trifluoroacetic acid

C9H9F3O5 — CID 158711397

IUPAC3-(furan-3-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCc1ccoc1
InChIInChI=1S/C7H8O3.C2HF3O2/c8-7(9)2-1-6-3-4-10-5-6;3-2(4,5)1(6)7/h3-5H,1-2H2,(H,8,9);(H,6,7)
InChIKeyIITPZVJIJRORNI-UHFFFAOYSA-N
MW254.16 g/mol
LogP1.93
Rot. Bonds3

About 3-(furan-3-yl)propanoic acid;2,2,2-trifluoroacetic acid

3-(furan-3-yl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 158711397) has the molecular formula C9H9F3O5 and a molecular weight of 254.16 g/mol. Its IUPAC name is 3-(furan-3-yl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(furan-3-yl)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID158711397
Molecular FormulaC9H9F3O5
Molecular Weight254.16 g/mol
Exact Mass254.04
IUPAC Name3-(furan-3-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCc1ccoc1
InChIInChI=1S/C7H8O3.C2HF3O2/c8-7(9)2-1-6-3-4-10-5-6;3-2(4,5)1(6)7/h3-5H,1-2H2,(H,8,9);(H,6,7)
InChIKeyIITPZVJIJRORNI-UHFFFAOYSA-N
XLogP1.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(furan-3-yl)propanoic acid;2,2,2-trifluoroacetic acid (CID 158711397) is 3-(furan-3-yl)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(furan-3-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(furan-3-yl)propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCc1ccoc1.
What is the InChIKey of 3-(furan-3-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IITPZVJIJRORNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3.C2HF3O2/c8-7(9)2-1-6-3-4-10-5-6;3-2(4,5)1(6)7/h3-5H,1-2H2,(H,8,9);(H,6,7).
What are the key properties of 3-(furan-3-yl)propanoic acid;2,2,2-trifluoroacetic acid?
3-(furan-3-yl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 254.16 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-yl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158711397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).