5-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran

C9H11FO — CID 91118805

IUPAC5-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran
SMILESC=C1CC(F)CC2C=COC12
InChIInChI=1S/C9H11FO/c1-6-4-8(10)5-7-2-3-11-9(6)7/h2-3,7-9H,1,4-5H2
InChIKeyDWIHBDSERBGZDS-UHFFFAOYSA-N
MW154.18 g/mol
LogP2.20
Rot. Bonds

About 5-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran

5-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran (PubChem CID 91118805) has the molecular formula C9H11FO and a molecular weight of 154.18 g/mol. Its IUPAC name is 5-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran.

Molecular Properties

Compound Name5-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran
PubChem CID91118805
Molecular FormulaC9H11FO
Molecular Weight154.18 g/mol
Exact Mass154.08
IUPAC Name5-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran
SMILESC=C1CC(F)CC2C=COC12
InChIInChI=1S/C9H11FO/c1-6-4-8(10)5-7-2-3-11-9(6)7/h2-3,7-9H,1,4-5H2
InChIKeyDWIHBDSERBGZDS-UHFFFAOYSA-N
XLogP2.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.18
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran?
The IUPAC name of 5-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran (CID 91118805) is 5-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran.
What is the SMILES notation for 5-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran?
The canonical SMILES for 5-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran is C=C1CC(F)CC2C=COC12.
What is the InChIKey of 5-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran?
The InChIKey is DWIHBDSERBGZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO/c1-6-4-8(10)5-7-2-3-11-9(6)7/h2-3,7-9H,1,4-5H2.
What are the key properties of 5-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran?
5-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran has a molecular weight of 154.18 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran is sourced from PubChem (CID 91118805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).