2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol

C12H16F3NO2 — CID 83207801

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol
SMILESOC1CCCc2cn(CCOCC(F)(F)F)cc21
InChIInChI=1S/C12H16F3NO2/c13-12(14,15)8-18-5-4-16-6-9-2-1-3-11(17)10(9)7-16/h6-7,11,17H,1-5,8H2
InChIKeyKJGQQOOBUVHGLD-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.44
Rot. Bonds4

About 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol

2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol (PubChem CID 83207801) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol
PubChem CID83207801
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol
SMILESOC1CCCc2cn(CCOCC(F)(F)F)cc21
InChIInChI=1S/C12H16F3NO2/c13-12(14,15)8-18-5-4-16-6-9-2-1-3-11(17)10(9)7-16/h6-7,11,17H,1-5,8H2
InChIKeyKJGQQOOBUVHGLD-UHFFFAOYSA-N
XLogP2.44
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.44
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

1-[1-[2-(2,2,2-Trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-ol
CID 79108241
2-[(2-Fluorophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
CID 83207694
2-(2,2,2-Trifluoroethyl)-4,5,6,7-tetrahydroisoindol-4-ol
CID 83207978
2-[(2,5-Difluorophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
CID 83208000
2-[(3,4-Difluorophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
CID 83208185
2-(4,4,4-Trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-ol
CID 83208187
2-[(3-Fluorophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
CID 83208188
2-[2-(Trifluoromethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol
CID 83208192
2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
CID 83208328
2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
CID 83208335
2-(3,3,3-Trifluoropropyl)-4,5,6,7-tetrahydroisoindol-4-ol
CID 83208349
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
CID 83208555

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol (CID 83207801) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol is OC1CCCc2cn(CCOCC(F)(F)F)cc21.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol?
The InChIKey is KJGQQOOBUVHGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c13-12(14,15)8-18-5-4-16-6-9-2-1-3-11(17)10(9)7-16/h6-7,11,17H,1-5,8H2.
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol has a molecular weight of 263.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol is sourced from PubChem (CID 83207801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).