3,3,3-trifluoro-2-[(6-fluoroindol-1-yl)methyl]propanoic acid

C12H9F4NO2 — CID 103773362

IUPAC3,3,3-trifluoro-2-[(6-fluoroindol-1-yl)methyl]propanoic acid
SMILESO=C(O)C(Cn1ccc2ccc(F)cc21)C(F)(F)F
InChIInChI=1S/C12H9F4NO2/c13-8-2-1-7-3-4-17(10(7)5-8)6-9(11(18)19)12(14,15)16/h1-5,9H,6H2,(H,18,19)
InChIKeyPQUJCLHJDQCTIG-UHFFFAOYSA-N
MW275.20 g/mol
LogP3.04
Rot. Bonds3

About 3,3,3-trifluoro-2-[(6-fluoroindol-1-yl)methyl]propanoic acid

3,3,3-trifluoro-2-[(6-fluoroindol-1-yl)methyl]propanoic acid (PubChem CID 103773362) has the molecular formula C12H9F4NO2 and a molecular weight of 275.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(6-fluoroindol-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(6-fluoroindol-1-yl)methyl]propanoic acid
PubChem CID103773362
Molecular FormulaC12H9F4NO2
Molecular Weight275.20 g/mol
Exact Mass275.06
IUPAC Name3,3,3-trifluoro-2-[(6-fluoroindol-1-yl)methyl]propanoic acid
SMILESO=C(O)C(Cn1ccc2ccc(F)cc21)C(F)(F)F
InChIInChI=1S/C12H9F4NO2/c13-8-2-1-7-3-4-17(10(7)5-8)6-9(11(18)19)12(14,15)16/h1-5,9H,6H2,(H,18,19)
InChIKeyPQUJCLHJDQCTIG-UHFFFAOYSA-N
XLogP3.04
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3,3-trifluoro-2-[(6-fluoroindol-1-yl)methyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(6-fluoroindol-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(6-fluoroindol-1-yl)methyl]propanoic acid (CID 103773362) is 3,3,3-trifluoro-2-[(6-fluoroindol-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(6-fluoroindol-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(6-fluoroindol-1-yl)methyl]propanoic acid is O=C(O)C(Cn1ccc2ccc(F)cc21)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(6-fluoroindol-1-yl)methyl]propanoic acid?
The InChIKey is PQUJCLHJDQCTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4NO2/c13-8-2-1-7-3-4-17(10(7)5-8)6-9(11(18)19)12(14,15)16/h1-5,9H,6H2,(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-[(6-fluoroindol-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(6-fluoroindol-1-yl)methyl]propanoic acid has a molecular weight of 275.20 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(6-fluoroindol-1-yl)methyl]propanoic acid is sourced from PubChem (CID 103773362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).