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

C10H15F3O2 — CID 112757596

IUPAC[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
SMILESOCC1CC(C(F)(F)F)CC2OCCC12
InChIInChI=1S/C10H15F3O2/c11-10(12,13)7-3-6(5-14)8-1-2-15-9(8)4-7/h6-9,14H,1-5H2
InChIKeyFLLKXDODFITCKO-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.97
Rot. Bonds1

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

[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol (PubChem CID 112757596) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is [6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol.

Molecular Properties

Compound Name[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
PubChem CID112757596
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
SMILESOCC1CC(C(F)(F)F)CC2OCCC12
InChIInChI=1S/C10H15F3O2/c11-10(12,13)7-3-6(5-14)8-1-2-15-9(8)4-7/h6-9,14H,1-5H2
InChIKeyFLLKXDODFITCKO-UHFFFAOYSA-N
XLogP1.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol
CID 134180271
[(3R,3aR,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-4-yl]methanol
CID 174355088
(3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol
CID 99986329
6-(Trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol
CID 102568134
[2-Methyl-6-(trifluoromethyl)octahydro-1-benzofuran-4-yl]methanol
CID 112757597
[2,3-Dimethyl-6-(trifluoromethyl)octahydro-1-benzofuran-4-yl]methanol
CID 112757598
[3-Methyl-6-(trifluoromethyl)octahydro-1-benzofuran-4-yl]methanol
CID 112757599
5-(trifluoromethyl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-ol
CID 115026708
(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol
CID 124675402
[(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
CID 124676355
[(2R,3aR,4R,6R,7aR)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
CID 124744571
[(2R,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
CID 124744572

Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The IUPAC name of [6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol (CID 112757596) is [6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol.
What is the SMILES notation for [6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The canonical SMILES for [6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol is OCC1CC(C(F)(F)F)CC2OCCC12.
What is the InChIKey of [6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The InChIKey is FLLKXDODFITCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c11-10(12,13)7-3-6(5-14)8-1-2-15-9(8)4-7/h6-9,14H,1-5H2.
What are the key properties of [6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol has a molecular weight of 224.22 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol is sourced from PubChem (CID 112757596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).