2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol

C13H18F3NO2 — CID 55261468

IUPAC2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol
SMILESCc1cc2c(n1CCOCC(F)(F)F)CCCC2O
InChIInChI=1S/C13H18F3NO2/c1-9-7-10-11(3-2-4-12(10)18)17(9)5-6-19-8-13(14,15)16/h7,12,18H,2-6,8H2,1H3
InChIKeyFKCLUBAGENMDDW-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.75
Rot. Bonds4

About 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol

2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol (PubChem CID 55261468) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol.

Molecular Properties

Compound Name2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol
PubChem CID55261468
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol
SMILESCc1cc2c(n1CCOCC(F)(F)F)CCCC2O
InChIInChI=1S/C13H18F3NO2/c1-9-7-10-11(3-2-4-12(10)18)17(9)5-6-19-8-13(14,15)16/h7,12,18H,2-6,8H2,1H3
InChIKeyFKCLUBAGENMDDW-UHFFFAOYSA-N
XLogP2.75
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.75
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 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol?
The IUPAC name of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol (CID 55261468) is 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol.
What is the SMILES notation for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol?
The canonical SMILES for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol is Cc1cc2c(n1CCOCC(F)(F)F)CCCC2O.
What is the InChIKey of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol?
The InChIKey is FKCLUBAGENMDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-9-7-10-11(3-2-4-12(10)18)17(9)5-6-19-8-13(14,15)16/h7,12,18H,2-6,8H2,1H3.
What are the key properties of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol?
2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol has a molecular weight of 277.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol is sourced from PubChem (CID 55261468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).