[3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol

C11H17F3O2 — CID 112757599

IUPAC[3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
SMILESCC1COC2CC(C(F)(F)F)CC(CO)C12
InChIInChI=1S/C11H17F3O2/c1-6-5-16-9-3-8(11(12,13)14)2-7(4-15)10(6)9/h6-10,15H,2-5H2,1H3
InChIKeyVQLQJLNARBICNV-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.22
Rot. Bonds1

About [3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol

[3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol (PubChem CID 112757599) has the molecular formula C11H17F3O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is [3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol.

Molecular Properties

Compound Name[3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
PubChem CID112757599
Molecular FormulaC11H17F3O2
Molecular Weight238.25 g/mol
Exact Mass238.12
IUPAC Name[3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
SMILESCC1COC2CC(C(F)(F)F)CC(CO)C12
InChIInChI=1S/C11H17F3O2/c1-6-5-16-9-3-8(11(12,13)14)2-7(4-15)10(6)9/h6-10,15H,2-5H2,1H3
InChIKeyVQLQJLNARBICNV-UHFFFAOYSA-N
XLogP2.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The IUPAC name of [3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol (CID 112757599) is [3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol.
What is the SMILES notation for [3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The canonical SMILES for [3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol is CC1COC2CC(C(F)(F)F)CC(CO)C12.
What is the InChIKey of [3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The InChIKey is VQLQJLNARBICNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O2/c1-6-5-16-9-3-8(11(12,13)14)2-7(4-15)10(6)9/h6-10,15H,2-5H2,1H3.
What are the key properties of [3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
[3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol has a molecular weight of 238.25 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol is sourced from PubChem (CID 112757599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).