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

C11H17F3O2 — CID 129413294

IUPAC[(2S,3aR,4S,6S,7aR)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
SMILESC[C@H]1C[C@@H]2[C@@H](CO)C[C@H](C(F)(F)F)C[C@H]2O1
InChIInChI=1S/C11H17F3O2/c1-6-2-9-7(5-15)3-8(11(12,13)14)4-10(9)16-6/h6-10,15H,2-5H2,1H3/t6-,7+,8-,9+,10+/m0/s1
InChIKeyABUHJJZZXMNMQT-SQXHDICFSA-N
MW238.25 g/mol
LogP2.36
Rot. Bonds1

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

[(2S,3aR,4S,6S,7aR)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol (PubChem CID 129413294) has the molecular formula C11H17F3O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is [(2S,3aR,4S,6S,7aR)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol.

Molecular Properties

Compound Name[(2S,3aR,4S,6S,7aR)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
PubChem CID129413294
Molecular FormulaC11H17F3O2
Molecular Weight238.25 g/mol
Exact Mass238.12
IUPAC Name[(2S,3aR,4S,6S,7aR)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
SMILESC[C@H]1C[C@@H]2[C@@H](CO)C[C@H](C(F)(F)F)C[C@H]2O1
InChIInChI=1S/C11H17F3O2/c1-6-2-9-7(5-15)3-8(11(12,13)14)4-10(9)16-6/h6-10,15H,2-5H2,1H3/t6-,7+,8-,9+,10+/m0/s1
InChIKeyABUHJJZZXMNMQT-SQXHDICFSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

methyl (2S,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate
CID 124676353
[(2S,3S,5R)-2,5-dimethyloxolan-3-yl]methanol
CID 171816838
[(2S,3R)-5-methyl-3-(trifluoromethyl)oxolan-2-yl]methanol
CID 88976400
2-methyl-4-(trifluoromethyl)oxetane
CID 162568381
[(2R)-2,6-dimethyloxan-4-yl]methanol
CID 69262648
[(2S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methanol
CID 170901141
[(1S,3S,4R,6R)-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol
CID 130841928
3,3-difluoro-2-(hydroxymethyl)-6-methyloxan-4-ol
CID 142172439
(3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol
CID 99986329
(3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 129413351
[(1S,2S)-2-methylcyclopropyl]methanol
CID 7869082
[(3R,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
CID 177157260

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,4S,6S,7aR)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The IUPAC name of [(2S,3aR,4S,6S,7aR)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol (CID 129413294) is [(2S,3aR,4S,6S,7aR)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol.
What is the SMILES notation for [(2S,3aR,4S,6S,7aR)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The canonical SMILES for [(2S,3aR,4S,6S,7aR)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol is C[C@H]1C[C@@H]2[C@@H](CO)C[C@H](C(F)(F)F)C[C@H]2O1.
What is the InChIKey of [(2S,3aR,4S,6S,7aR)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The InChIKey is ABUHJJZZXMNMQT-SQXHDICFSA-N. The full InChI is InChI=1S/C11H17F3O2/c1-6-2-9-7(5-15)3-8(11(12,13)14)4-10(9)16-6/h6-10,15H,2-5H2,1H3/t6-,7+,8-,9+,10+/m0/s1.
What are the key properties of [(2S,3aR,4S,6S,7aR)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
[(2S,3aR,4S,6S,7aR)-2-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 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,4S,6S,7aR)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol is sourced from PubChem (CID 129413294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).