2-[6-(trifluoromethyl)indol-1-yl]propanoic acid

C12H10F3NO2 — CID 123394835

IUPAC2-[6-(trifluoromethyl)indol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1ccc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H10F3NO2/c1-7(11(17)18)16-5-4-8-2-3-9(6-10(8)16)12(13,14)15/h2-7H,1H3,(H,17,18)
InChIKeyKQJPUJMJMGUTSI-UHFFFAOYSA-N
MW257.21 g/mol
LogP3.31
Rot. Bonds2

About 2-[6-(trifluoromethyl)indol-1-yl]propanoic acid

2-[6-(trifluoromethyl)indol-1-yl]propanoic acid (PubChem CID 123394835) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-[6-(trifluoromethyl)indol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-(trifluoromethyl)indol-1-yl]propanoic acid
PubChem CID123394835
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name2-[6-(trifluoromethyl)indol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1ccc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H10F3NO2/c1-7(11(17)18)16-5-4-8-2-3-9(6-10(8)16)12(13,14)15/h2-7H,1H3,(H,17,18)
InChIKeyKQJPUJMJMGUTSI-UHFFFAOYSA-N
XLogP3.31
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(6-fluoroindol-1-yl)propanoic acid
CID 60758051
tert-butyl N-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propyl]carbamate
CID 141048401
2-(5-bromoindol-1-yl)propanoic acid
CID 60756311
2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid
CID 117121468
2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid
CID 82063019
2-(5-chloroindol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 84571219
2-(5-nitroindol-1-yl)propanoic acid
CID 60756249
2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoic acid
CID 11431778
1-[1-propan-2-yl-6-(trifluoromethyl)indol-2-yl]propan-2-one
CID 117195786
2-amino-2-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]acetic acid
CID 115072108
1-[1-propan-2-yl-6-(trifluoromethyl)indol-3-yl]ethanone
CID 117122110
8-(trifluoromethyl)imidazo[1,2-a]quinoline-2-carboxylic acid
CID 14067488

Frequently Asked Questions

What is the IUPAC name of 2-[6-(trifluoromethyl)indol-1-yl]propanoic acid?
The IUPAC name of 2-[6-(trifluoromethyl)indol-1-yl]propanoic acid (CID 123394835) is 2-[6-(trifluoromethyl)indol-1-yl]propanoic acid.
What is the SMILES notation for 2-[6-(trifluoromethyl)indol-1-yl]propanoic acid?
The canonical SMILES for 2-[6-(trifluoromethyl)indol-1-yl]propanoic acid is CC(C(=O)O)n1ccc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[6-(trifluoromethyl)indol-1-yl]propanoic acid?
The InChIKey is KQJPUJMJMGUTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-7(11(17)18)16-5-4-8-2-3-9(6-10(8)16)12(13,14)15/h2-7H,1H3,(H,17,18).
What are the key properties of 2-[6-(trifluoromethyl)indol-1-yl]propanoic acid?
2-[6-(trifluoromethyl)indol-1-yl]propanoic acid has a molecular weight of 257.21 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(trifluoromethyl)indol-1-yl]propanoic acid is sourced from PubChem (CID 123394835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).