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

C9H15FO — CID 137417336

IUPAC(2R,3aS,7aR)-5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESC[C@@H]1C[C@H]2CC(F)CC[C@H]2O1
InChIInChI=1S/C9H15FO/c1-6-4-7-5-8(10)2-3-9(7)11-6/h6-9H,2-5H2,1H3/t6-,7+,8?,9-/m1/s1
InChIKeyKDXYFSPRDCCIBA-HCCIXBLDSA-N
MW158.22 g/mol
LogP2.30
Rot. Bonds

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

(2R,3aS,7aR)-5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (PubChem CID 137417336) has the molecular formula C9H15FO and a molecular weight of 158.22 g/mol. Its IUPAC name is (2R,3aS,7aR)-5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.

Molecular Properties

Compound Name(2R,3aS,7aR)-5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
PubChem CID137417336
Molecular FormulaC9H15FO
Molecular Weight158.22 g/mol
Exact Mass158.11
IUPAC Name(2R,3aS,7aR)-5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESC[C@@H]1C[C@H]2CC(F)CC[C@H]2O1
InChIInChI=1S/C9H15FO/c1-6-4-7-5-8(10)2-3-9(7)11-6/h6-9H,2-5H2,1H3/t6-,7+,8?,9-/m1/s1
InChIKeyKDXYFSPRDCCIBA-HCCIXBLDSA-N
XLogP2.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The IUPAC name of (2R,3aS,7aR)-5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (CID 137417336) is (2R,3aS,7aR)-5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.
What is the SMILES notation for (2R,3aS,7aR)-5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The canonical SMILES for (2R,3aS,7aR)-5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is C[C@@H]1C[C@H]2CC(F)CC[C@H]2O1.
What is the InChIKey of (2R,3aS,7aR)-5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The InChIKey is KDXYFSPRDCCIBA-HCCIXBLDSA-N. The full InChI is InChI=1S/C9H15FO/c1-6-4-7-5-8(10)2-3-9(7)11-6/h6-9H,2-5H2,1H3/t6-,7+,8?,9-/m1/s1.
What are the key properties of (2R,3aS,7aR)-5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
(2R,3aS,7aR)-5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran has a molecular weight of 158.22 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is sourced from PubChem (CID 137417336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).