6,6-difluoro-7a-hydroxy-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one

C10H14F2O3 — CID 130351645

IUPAC6,6-difluoro-7a-hydroxy-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1OC(=O)C2(O)CC(F)(F)C(C)CC12
InChIInChI=1S/C10H14F2O3/c1-5-3-7-6(2)15-8(13)9(7,14)4-10(5,11)12/h5-7,14H,3-4H2,1-2H3
InChIKeyVVPMIASRUVSDBF-UHFFFAOYSA-N
MW220.21 g/mol
LogP1.34
Rot. Bonds

About 6,6-difluoro-7a-hydroxy-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one

6,6-difluoro-7a-hydroxy-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 130351645) has the molecular formula C10H14F2O3 and a molecular weight of 220.21 g/mol. Its IUPAC name is 6,6-difluoro-7a-hydroxy-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6,6-difluoro-7a-hydroxy-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
PubChem CID130351645
Molecular FormulaC10H14F2O3
Molecular Weight220.21 g/mol
Exact Mass220.09
IUPAC Name6,6-difluoro-7a-hydroxy-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1OC(=O)C2(O)CC(F)(F)C(C)CC12
InChIInChI=1S/C10H14F2O3/c1-5-3-7-6(2)15-8(13)9(7,14)4-10(5,11)12/h5-7,14H,3-4H2,1-2H3
InChIKeyVVPMIASRUVSDBF-UHFFFAOYSA-N
XLogP1.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-7a-hydroxy-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of 6,6-difluoro-7a-hydroxy-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one (CID 130351645) is 6,6-difluoro-7a-hydroxy-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 6,6-difluoro-7a-hydroxy-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 6,6-difluoro-7a-hydroxy-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one is CC1OC(=O)C2(O)CC(F)(F)C(C)CC12.
What is the InChIKey of 6,6-difluoro-7a-hydroxy-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is VVPMIASRUVSDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O3/c1-5-3-7-6(2)15-8(13)9(7,14)4-10(5,11)12/h5-7,14H,3-4H2,1-2H3.
What are the key properties of 6,6-difluoro-7a-hydroxy-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
6,6-difluoro-7a-hydroxy-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 220.21 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-7a-hydroxy-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 130351645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).