4,4,4-trifluoro-3-(1H-indol-3-yl)butanoic acid

C12H10F3NO2 — CID 607860

IUPAC4,4,4-trifluoro-3-(1H-indol-3-yl)butanoic acid
SMILESO=C(O)CC(c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C12H10F3NO2/c13-12(14,15)9(5-11(17)18)8-6-16-10-4-2-1-3-7(8)10/h1-4,6,9,16H,5H2,(H,17,18)
InChIKeyRJIJUJRAERDEMV-UHFFFAOYSA-N
MW257.21 g/mol
LogP3.29
Rot. Bonds3

About 4,4,4-trifluoro-3-(1H-indol-3-yl)butanoic acid

4,4,4-trifluoro-3-(1H-indol-3-yl)butanoic acid (PubChem CID 607860) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1H-indol-3-yl)butanoic acid
PubChem CID607860
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name4,4,4-trifluoro-3-(1H-indol-3-yl)butanoic acid
SMILESO=C(O)CC(c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C12H10F3NO2/c13-12(14,15)9(5-11(17)18)8-6-16-10-4-2-1-3-7(8)10/h1-4,6,9,16H,5H2,(H,17,18)
InChIKeyRJIJUJRAERDEMV-UHFFFAOYSA-N
XLogP3.29
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(1H-indol-3-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(1H-indol-3-yl)butanoic acid (CID 607860) is 4,4,4-trifluoro-3-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(1H-indol-3-yl)butanoic acid is O=C(O)CC(c1c[nH]c2ccccc12)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(1H-indol-3-yl)butanoic acid?
The InChIKey is RJIJUJRAERDEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c13-12(14,15)9(5-11(17)18)8-6-16-10-4-2-1-3-7(8)10/h1-4,6,9,16H,5H2,(H,17,18).
What are the key properties of 4,4,4-trifluoro-3-(1H-indol-3-yl)butanoic acid?
4,4,4-trifluoro-3-(1H-indol-3-yl)butanoic acid has a molecular weight of 257.21 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 607860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).