2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol

C16H18F3NO2 — CID 11771384

IUPAC2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol
SMILESCCC1(CCO)OCCc2c1[nH]c1c(C(F)(F)F)cccc21
InChIInChI=1S/C16H18F3NO2/c1-2-15(7-8-21)14-11(6-9-22-15)10-4-3-5-12(13(10)20-14)16(17,18)19/h3-5,20-21H,2,6-9H2,1H3
InChIKeyXIBRNZOPAUUFBK-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.75
Rot. Bonds3

About 2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol

2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol (PubChem CID 11771384) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol.

Molecular Properties

Compound Name2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol
PubChem CID11771384
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol
SMILESCCC1(CCO)OCCc2c1[nH]c1c(C(F)(F)F)cccc21
InChIInChI=1S/C16H18F3NO2/c1-2-15(7-8-21)14-11(6-9-22-15)10-4-3-5-12(13(10)20-14)16(17,18)19/h3-5,20-21H,2,6-9H2,1H3
InChIKeyXIBRNZOPAUUFBK-UHFFFAOYSA-N
XLogP3.75
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol?
The IUPAC name of 2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol (CID 11771384) is 2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol.
What is the SMILES notation for 2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol?
The canonical SMILES for 2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol is CCC1(CCO)OCCc2c1[nH]c1c(C(F)(F)F)cccc21.
What is the InChIKey of 2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol?
The InChIKey is XIBRNZOPAUUFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-2-15(7-8-21)14-11(6-9-22-15)10-4-3-5-12(13(10)20-14)16(17,18)19/h3-5,20-21H,2,6-9H2,1H3.
What are the key properties of 2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol?
2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol has a molecular weight of 313.32 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol is sourced from PubChem (CID 11771384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).