3,3-difluoro-4,7-dimethyl-6,7-dihydro-2H-1-benzofuran

C10H12F2O — CID 162586725

IUPAC3,3-difluoro-4,7-dimethyl-6,7-dihydro-2H-1-benzofuran
SMILESCC1=CCC(C)C2=C1C(F)(F)CO2
InChIInChI=1S/C10H12F2O/c1-6-3-4-7(2)9-8(6)10(11,12)5-13-9/h3,7H,4-5H2,1-2H3
InChIKeyBELYTXJRGWXLHI-UHFFFAOYSA-N
MW186.20 g/mol
LogP2.89
Rot. Bonds

About 3,3-difluoro-4,7-dimethyl-6,7-dihydro-2H-1-benzofuran

3,3-difluoro-4,7-dimethyl-6,7-dihydro-2H-1-benzofuran (PubChem CID 162586725) has the molecular formula C10H12F2O and a molecular weight of 186.20 g/mol. Its IUPAC name is 3,3-difluoro-4,7-dimethyl-6,7-dihydro-2H-1-benzofuran.

Molecular Properties

Compound Name3,3-difluoro-4,7-dimethyl-6,7-dihydro-2H-1-benzofuran
PubChem CID162586725
Molecular FormulaC10H12F2O
Molecular Weight186.20 g/mol
Exact Mass186.09
IUPAC Name3,3-difluoro-4,7-dimethyl-6,7-dihydro-2H-1-benzofuran
SMILESCC1=CCC(C)C2=C1C(F)(F)CO2
InChIInChI=1S/C10H12F2O/c1-6-3-4-7(2)9-8(6)10(11,12)5-13-9/h3,7H,4-5H2,1-2H3
InChIKeyBELYTXJRGWXLHI-UHFFFAOYSA-N
XLogP2.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4,7-dimethyl-6,7-dihydro-2H-1-benzofuran?
The IUPAC name of 3,3-difluoro-4,7-dimethyl-6,7-dihydro-2H-1-benzofuran (CID 162586725) is 3,3-difluoro-4,7-dimethyl-6,7-dihydro-2H-1-benzofuran.
What is the SMILES notation for 3,3-difluoro-4,7-dimethyl-6,7-dihydro-2H-1-benzofuran?
The canonical SMILES for 3,3-difluoro-4,7-dimethyl-6,7-dihydro-2H-1-benzofuran is CC1=CCC(C)C2=C1C(F)(F)CO2.
What is the InChIKey of 3,3-difluoro-4,7-dimethyl-6,7-dihydro-2H-1-benzofuran?
The InChIKey is BELYTXJRGWXLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O/c1-6-3-4-7(2)9-8(6)10(11,12)5-13-9/h3,7H,4-5H2,1-2H3.
What are the key properties of 3,3-difluoro-4,7-dimethyl-6,7-dihydro-2H-1-benzofuran?
3,3-difluoro-4,7-dimethyl-6,7-dihydro-2H-1-benzofuran has a molecular weight of 186.20 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4,7-dimethyl-6,7-dihydro-2H-1-benzofuran is sourced from PubChem (CID 162586725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).