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

C14H22F3NO3 — CID 66469711

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1CCCOCC(F)(F)F
InChIInChI=1S/C14H22F3NO3/c15-14(16,17)9-21-7-3-6-18-11-5-2-1-4-10(11)8-12(18)13(19)20/h10-12H,1-9H2,(H,19,20)
InChIKeyVELXZLHZRDFKCJ-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.67
Rot. Bonds6

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

1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66469711) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66469711
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1CCCOCC(F)(F)F
InChIInChI=1S/C14H22F3NO3/c15-14(16,17)9-21-7-3-6-18-11-5-2-1-4-10(11)8-12(18)13(19)20/h10-12H,1-9H2,(H,19,20)
InChIKeyVELXZLHZRDFKCJ-UHFFFAOYSA-N
XLogP2.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66469711) is 1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1CCCOCC(F)(F)F.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is VELXZLHZRDFKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c15-14(16,17)9-21-7-3-6-18-11-5-2-1-4-10(11)8-12(18)13(19)20/h10-12H,1-9H2,(H,19,20).
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66469711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).