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

C12H19F3O2 — CID 112757598

IUPAC[2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
SMILESCC1OC2CC(C(F)(F)F)CC(CO)C2C1C
InChIInChI=1S/C12H19F3O2/c1-6-7(2)17-10-4-9(12(13,14)15)3-8(5-16)11(6)10/h6-11,16H,3-5H2,1-2H3
InChIKeyGJENNPFMMFIQNS-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.61
Rot. Bonds1

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

[2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol (PubChem CID 112757598) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is [2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol.

Molecular Properties

Compound Name[2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
PubChem CID112757598
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name[2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
SMILESCC1OC2CC(C(F)(F)F)CC(CO)C2C1C
InChIInChI=1S/C12H19F3O2/c1-6-7(2)17-10-4-9(12(13,14)15)3-8(5-16)11(6)10/h6-11,16H,3-5H2,1-2H3
InChIKeyGJENNPFMMFIQNS-UHFFFAOYSA-N
XLogP2.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The IUPAC name of [2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol (CID 112757598) is [2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol.
What is the SMILES notation for [2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The canonical SMILES for [2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol is CC1OC2CC(C(F)(F)F)CC(CO)C2C1C.
What is the InChIKey of [2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The InChIKey is GJENNPFMMFIQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-6-7(2)17-10-4-9(12(13,14)15)3-8(5-16)11(6)10/h6-11,16H,3-5H2,1-2H3.
What are the key properties of [2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
[2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol has a molecular weight of 252.28 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol is sourced from PubChem (CID 112757598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).