2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-ol

C12H16F3NO — CID 83208187

IUPAC2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-ol
SMILESOC1CCCc2cn(CCCC(F)(F)F)cc21
InChIInChI=1S/C12H16F3NO/c13-12(14,15)5-2-6-16-7-9-3-1-4-11(17)10(9)8-16/h7-8,11,17H,1-6H2
InChIKeyUVLUWQYZZTZOEY-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.20
Rot. Bonds3

About 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-ol

2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-ol (PubChem CID 83208187) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-ol.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-ol
PubChem CID83208187
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-ol
SMILESOC1CCCc2cn(CCCC(F)(F)F)cc21
InChIInChI=1S/C12H16F3NO/c13-12(14,15)5-2-6-16-7-9-3-1-4-11(17)10(9)8-16/h7-8,11,17H,1-6H2
InChIKeyUVLUWQYZZTZOEY-UHFFFAOYSA-N
XLogP3.20
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-ol?
The IUPAC name of 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-ol (CID 83208187) is 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-ol.
What is the SMILES notation for 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-ol?
The canonical SMILES for 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-ol is OC1CCCc2cn(CCCC(F)(F)F)cc21.
What is the InChIKey of 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-ol?
The InChIKey is UVLUWQYZZTZOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c13-12(14,15)5-2-6-16-7-9-3-1-4-11(17)10(9)8-16/h7-8,11,17H,1-6H2.
What are the key properties of 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-ol?
2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-ol has a molecular weight of 247.26 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-ol is sourced from PubChem (CID 83208187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).