1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C12H18F3NO3 — CID 66471312

IUPAC1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1CC(O)C(F)(F)F
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)10(17)6-16-8-4-2-1-3-7(8)5-9(16)11(18)19/h7-10,17H,1-6H2,(H,18,19)
InChIKeySDCVLGJDKCDFGI-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.63
Rot. Bonds3

About 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66471312) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66471312
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1CC(O)C(F)(F)F
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)10(17)6-16-8-4-2-1-3-7(8)5-9(16)11(18)19/h7-10,17H,1-6H2,(H,18,19)
InChIKeySDCVLGJDKCDFGI-UHFFFAOYSA-N
XLogP1.63
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66471312) is 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1CC(O)C(F)(F)F.
What is the InChIKey of 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is SDCVLGJDKCDFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c13-12(14,15)10(17)6-16-8-4-2-1-3-7(8)5-9(16)11(18)19/h7-10,17H,1-6H2,(H,18,19).
What are the key properties of 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66471312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).