1-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C13H20F3NO3 — CID 66469508

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1CCOCC(F)(F)F
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)8-20-6-5-17-10-4-2-1-3-9(10)7-11(17)12(18)19/h9-11H,1-8H2,(H,18,19)
InChIKeySHCHSXAJTIVRHG-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.28
Rot. Bonds5

About 1-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66469508) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66469508
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1CCOCC(F)(F)F
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)8-20-6-5-17-10-4-2-1-3-9(10)7-11(17)12(18)19/h9-11H,1-8H2,(H,18,19)
InChIKeySHCHSXAJTIVRHG-UHFFFAOYSA-N
XLogP2.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3aS,7aS)-1-methyl-octahydro-1H-indole-2-carboxylic acid
CID 9815859
methyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949097
N-methyl octahydroindole-2-carboxylic acid
CID 11401162
methyl (2S,3aS,6R,7aS)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949112
1-Methyl-4-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride
CID 69552789
1-Methyl-4-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 69552790
1-Cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 141301654
(2S)-1-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 143371764
1-(3,3,3-Trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16778249
(2S,3aS,7aS)-1-(3,3,3-trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 30054489
(2S,3aR,7aS)-1-(3,3,3-trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 30054498
1-(2,2,2-trifluoroacetyl)-octahydro-1H-indole-2-carboxylic acid
CID 60759846

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66469508) is 1-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1CCOCC(F)(F)F.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is SHCHSXAJTIVRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c14-13(15,16)8-20-6-5-17-10-4-2-1-3-9(10)7-11(17)12(18)19/h9-11H,1-8H2,(H,18,19).
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66469508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).