[(3R,3aR,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-4-yl]methanol

C11H18F2O2 — CID 174355088

IUPAC[(3R,3aR,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-4-yl]methanol
SMILESC[C@H]1OC[C@@H]2CC(F)(F)[C@@H](C)[C@H](CO)[C@@H]21
InChIInChI=1S/C11H18F2O2/c1-6-9(4-14)10-7(2)15-5-8(10)3-11(6,12)13/h6-10,14H,3-5H2,1-2H3/t6-,7+,8-,9-,10+/m0/s1
InChIKeyYGSIVZSKKNHCDV-CVPUBMOQSA-N
MW220.26 g/mol
LogP1.92
Rot. Bonds1

About [(3R,3aR,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-4-yl]methanol

[(3R,3aR,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-4-yl]methanol (PubChem CID 174355088) has the molecular formula C11H18F2O2 and a molecular weight of 220.26 g/mol. Its IUPAC name is [(3R,3aR,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-4-yl]methanol.

Molecular Properties

Compound Name[(3R,3aR,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-4-yl]methanol
PubChem CID174355088
Molecular FormulaC11H18F2O2
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Name[(3R,3aR,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-4-yl]methanol
SMILESC[C@H]1OC[C@@H]2CC(F)(F)[C@@H](C)[C@H](CO)[C@@H]21
InChIInChI=1S/C11H18F2O2/c1-6-9(4-14)10-7(2)15-5-8(10)3-11(6,12)13/h6-10,14H,3-5H2,1-2H3/t6-,7+,8-,9-,10+/m0/s1
InChIKeyYGSIVZSKKNHCDV-CVPUBMOQSA-N
XLogP1.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3R,3aR,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-4-yl]methanol with MolForge

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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
1-(3,4-Dimethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103147560
3-(2,2-Difluoroethoxy)-1-(3,4-dimethylcyclohexyl)propan-1-ol
CID 103147872
4-(Oxolan-2-yl)-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105104784
4-(Oxolan-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105104877
3-(Oxolan-2-yl)-1-[2-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 105104947
3-(Oxolan-2-yl)-1-[3-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 105104973
3-(Oxolan-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 105105040
(2,2,5,5-Tetramethyloxolan-3-yl)-[2-(trifluoromethyl)cyclohexyl]methanol
CID 105132018
(2,2,5,5-Tetramethyloxolan-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanol
CID 105132039
(2,2,5,5-Tetramethyloxolan-3-yl)-[4-(trifluoromethyl)cyclohexyl]methanol
CID 105132103
[6-(Trifluoromethyl)octahydro-1-benzofuran-4-yl]methanol
CID 112757596

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-4-yl]methanol?
The IUPAC name of [(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) is [(3R,3aR,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-4-yl]methanol.
What is the SMILES notation for [(3R,3aR,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-4-yl]methanol?
The canonical SMILES for [(3R,3aR,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-4-yl]methanol is C[C@H]1OC[C@@H]2CC(F)(F)[C@@H](C)[C@H](CO)[C@@H]21.
What is the InChIKey of [(3R,3aR,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-4-yl]methanol?
The InChIKey is YGSIVZSKKNHCDV-CVPUBMOQSA-N. The full InChI is InChI=1S/C11H18F2O2/c1-6-9(4-14)10-7(2)15-5-8(10)3-11(6,12)13/h6-10,14H,3-5H2,1-2H3/t6-,7+,8-,9-,10+/m0/s1.
What are the key properties of [(3R,3aR,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-4-yl]methanol?
[(3R,3aR,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-4-yl]methanol has a molecular weight of 220.26 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-4-yl]methanol is sourced from PubChem (CID 174355088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).