5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran

C9H15FO — CID 102197820

IUPAC5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
SMILESCC12CCC(F)CC1CCO2
InChIInChI=1S/C9H15FO/c1-9-4-2-8(10)6-7(9)3-5-11-9/h7-8H,2-6H2,1H3
InChIKeyOGISLJVSDCQJQZ-UHFFFAOYSA-N
MW158.22 g/mol
LogP2.30
Rot. Bonds

About 5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran

5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran (PubChem CID 102197820) has the molecular formula C9H15FO and a molecular weight of 158.22 g/mol. Its IUPAC name is 5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran.

Molecular Properties

Compound Name5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
PubChem CID102197820
Molecular FormulaC9H15FO
Molecular Weight158.22 g/mol
Exact Mass158.11
IUPAC Name5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
SMILESCC12CCC(F)CC1CCO2
InChIInChI=1S/C9H15FO/c1-9-4-2-8(10)6-7(9)3-5-11-9/h7-8H,2-6H2,1H3
InChIKeyOGISLJVSDCQJQZ-UHFFFAOYSA-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 5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran?
The IUPAC name of 5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran (CID 102197820) is 5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran.
What is the SMILES notation for 5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran?
The canonical SMILES for 5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran is CC12CCC(F)CC1CCO2.
What is the InChIKey of 5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran?
The InChIKey is OGISLJVSDCQJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO/c1-9-4-2-8(10)6-7(9)3-5-11-9/h7-8H,2-6H2,1H3.
What are the key properties of 5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran?
5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-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 5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran is sourced from PubChem (CID 102197820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).