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

C10H15F3O2 — CID 124676355

IUPAC[(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
SMILESOC[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@H]12
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/t6-,7-,8+,9-/m0/s1
InChIKeyFLLKXDODFITCKO-MAUMQABQSA-N
MW224.22 g/mol
LogP1.97
Rot. Bonds1

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

[(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol (PubChem CID 124676355) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
PubChem CID124676355
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name[(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
SMILESOC[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@H]12
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/t6-,7-,8+,9-/m0/s1
InChIKeyFLLKXDODFITCKO-MAUMQABQSA-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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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The IUPAC name of [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol (CID 124676355) is [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol.
What is the SMILES notation for [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The canonical SMILES for [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol is OC[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@H]12.
What is the InChIKey of [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The InChIKey is FLLKXDODFITCKO-MAUMQABQSA-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/t6-,7-,8+,9-/m0/s1.
What are the key properties of [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
[(3aR,4R,6S,7aS)-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 [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol is sourced from PubChem (CID 124676355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).