(3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

C8H13FO — CID 167065217

IUPAC(3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESF[C@@H]1CC[C@@H]2OCC[C@@H]2C1
InChIInChI=1S/C8H13FO/c9-7-1-2-8-6(5-7)3-4-10-8/h6-8H,1-5H2/t6-,7-,8+/m1/s1
InChIKeyCOJRVUDTUANSEK-PRJMDXOYSA-N
MW144.19 g/mol
LogP1.91
Rot. Bonds

About (3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

(3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (PubChem CID 167065217) has the molecular formula C8H13FO and a molecular weight of 144.19 g/mol. Its IUPAC name is (3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.

Molecular Properties

Compound Name(3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
PubChem CID167065217
Molecular FormulaC8H13FO
Molecular Weight144.19 g/mol
Exact Mass144.10
IUPAC Name(3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESF[C@@H]1CC[C@@H]2OCC[C@@H]2C1
InChIInChI=1S/C8H13FO/c9-7-1-2-8-6(5-7)3-4-10-8/h6-8H,1-5H2/t6-,7-,8+/m1/s1
InChIKeyCOJRVUDTUANSEK-PRJMDXOYSA-N
XLogP1.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran with MolForge

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Related Compounds

2-(Iodomethyl)-octahydro-1-benzofuran
CID 13397002
Octahydro-1-benzofuran
CID 139105
2-Methyloctahydrobenzofuran
CID 547926
7-Iodo-octahydro-1-benzofuran
CID 132353717
2-Cyclohexyl-4-fluorooxolane
CID 12038085
3-Fluoro-1-oxaspiro[4.5]decane
CID 12038086
(5R,7aR)-5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
CID 154714223
Trifluoro-octahydrobenzofuran
CID 177256112
(2R,3aR,5R,7aS)-5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 177853573
(2R,3aS,7S,7aR)-7-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 177853575
(2R,3aS,6S,7R,7aR)-6,7-difluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 177853576
(2R,3aR,5S,6S,7R,7aR)-5,6,7-trifluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 177853577

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The IUPAC name of (3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (CID 167065217) is (3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.
What is the SMILES notation for (3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The canonical SMILES for (3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is F[C@@H]1CC[C@@H]2OCC[C@@H]2C1.
What is the InChIKey of (3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The InChIKey is COJRVUDTUANSEK-PRJMDXOYSA-N. The full InChI is InChI=1S/C8H13FO/c9-7-1-2-8-6(5-7)3-4-10-8/h6-8H,1-5H2/t6-,7-,8+/m1/s1.
What are the key properties of (3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
(3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran has a molecular weight of 144.19 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is sourced from PubChem (CID 167065217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).