(3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol

C9H13F3O2 — CID 99986329

IUPAC(3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol
SMILESO[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@@H]12
InChIInChI=1S/C9H13F3O2/c10-9(11,12)5-3-7(13)6-1-2-14-8(6)4-5/h5-8,13H,1-4H2/t5-,6-,7+,8-/m0/s1
InChIKeyDXCVRTDPBGBLSQ-HSNKUXOKSA-N
MW210.19 g/mol
LogP1.72
Rot. Bonds

About (3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol

(3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol (PubChem CID 99986329) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is (3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol.

Molecular Properties

Compound Name(3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol
PubChem CID99986329
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name(3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol
SMILESO[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@@H]12
InChIInChI=1S/C9H13F3O2/c10-9(11,12)5-3-7(13)6-1-2-14-8(6)4-5/h5-8,13H,1-4H2/t5-,6-,7+,8-/m0/s1
InChIKeyDXCVRTDPBGBLSQ-HSNKUXOKSA-N
XLogP1.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol?
The IUPAC name of (3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol (CID 99986329) is (3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol.
What is the SMILES notation for (3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol?
The canonical SMILES for (3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol is O[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@@H]12.
What is the InChIKey of (3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol?
The InChIKey is DXCVRTDPBGBLSQ-HSNKUXOKSA-N. The full InChI is InChI=1S/C9H13F3O2/c10-9(11,12)5-3-7(13)6-1-2-14-8(6)4-5/h5-8,13H,1-4H2/t5-,6-,7+,8-/m0/s1.
What are the key properties of (3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol?
(3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol has a molecular weight of 210.19 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol is sourced from PubChem (CID 99986329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).