3,3-difluoro-6-methyl-3a,4,7,7a-tetrahydro-2H-1-benzofuran

C9H12F2O — CID 59986080

IUPAC3,3-difluoro-6-methyl-3a,4,7,7a-tetrahydro-2H-1-benzofuran
SMILESCC1=CCC2C(C1)OCC2(F)F
InChIInChI=1S/C9H12F2O/c1-6-2-3-7-8(4-6)12-5-9(7,10)11/h2,7-8H,3-5H2,1H3
InChIKeyVHDGCALAGISKON-UHFFFAOYSA-N
MW174.19 g/mol
LogP2.38
Rot. Bonds

About 3,3-difluoro-6-methyl-3a,4,7,7a-tetrahydro-2H-1-benzofuran

3,3-difluoro-6-methyl-3a,4,7,7a-tetrahydro-2H-1-benzofuran (PubChem CID 59986080) has the molecular formula C9H12F2O and a molecular weight of 174.19 g/mol. Its IUPAC name is 3,3-difluoro-6-methyl-3a,4,7,7a-tetrahydro-2H-1-benzofuran.

Molecular Properties

Compound Name3,3-difluoro-6-methyl-3a,4,7,7a-tetrahydro-2H-1-benzofuran
PubChem CID59986080
Molecular FormulaC9H12F2O
Molecular Weight174.19 g/mol
Exact Mass174.09
IUPAC Name3,3-difluoro-6-methyl-3a,4,7,7a-tetrahydro-2H-1-benzofuran
SMILESCC1=CCC2C(C1)OCC2(F)F
InChIInChI=1S/C9H12F2O/c1-6-2-3-7-8(4-6)12-5-9(7,10)11/h2,7-8H,3-5H2,1H3
InChIKeyVHDGCALAGISKON-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 52.38
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 3,3-difluoro-6-methyl-3a,4,7,7a-tetrahydro-2H-1-benzofuran?
The IUPAC name of 3,3-difluoro-6-methyl-3a,4,7,7a-tetrahydro-2H-1-benzofuran (CID 59986080) is 3,3-difluoro-6-methyl-3a,4,7,7a-tetrahydro-2H-1-benzofuran.
What is the SMILES notation for 3,3-difluoro-6-methyl-3a,4,7,7a-tetrahydro-2H-1-benzofuran?
The canonical SMILES for 3,3-difluoro-6-methyl-3a,4,7,7a-tetrahydro-2H-1-benzofuran is CC1=CCC2C(C1)OCC2(F)F.
What is the InChIKey of 3,3-difluoro-6-methyl-3a,4,7,7a-tetrahydro-2H-1-benzofuran?
The InChIKey is VHDGCALAGISKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O/c1-6-2-3-7-8(4-6)12-5-9(7,10)11/h2,7-8H,3-5H2,1H3.
What are the key properties of 3,3-difluoro-6-methyl-3a,4,7,7a-tetrahydro-2H-1-benzofuran?
3,3-difluoro-6-methyl-3a,4,7,7a-tetrahydro-2H-1-benzofuran has a molecular weight of 174.19 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-6-methyl-3a,4,7,7a-tetrahydro-2H-1-benzofuran is sourced from PubChem (CID 59986080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).