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

C10H15F2NO2 — CID 130351595

IUPAC7a-amino-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1OC(=O)C2(N)CC(F)(F)C(C)CC12
InChIInChI=1S/C10H15F2NO2/c1-5-3-7-6(2)15-8(14)9(7,13)4-10(5,11)12/h5-7H,3-4,13H2,1-2H3
InChIKeyMLTRNNIGNGWYGM-UHFFFAOYSA-N
MW219.23 g/mol
LogP1.31
Rot. Bonds

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

7a-amino-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 130351595) has the molecular formula C10H15F2NO2 and a molecular weight of 219.23 g/mol. Its IUPAC name is 7a-amino-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name7a-amino-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
PubChem CID130351595
Molecular FormulaC10H15F2NO2
Molecular Weight219.23 g/mol
Exact Mass219.11
IUPAC Name7a-amino-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1OC(=O)C2(N)CC(F)(F)C(C)CC12
InChIInChI=1S/C10H15F2NO2/c1-5-3-7-6(2)15-8(14)9(7,13)4-10(5,11)12/h5-7H,3-4,13H2,1-2H3
InChIKeyMLTRNNIGNGWYGM-UHFFFAOYSA-N
XLogP1.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7a-amino-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of 7a-amino-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one (CID 130351595) is 7a-amino-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 7a-amino-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 7a-amino-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one is CC1OC(=O)C2(N)CC(F)(F)C(C)CC12.
What is the InChIKey of 7a-amino-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is MLTRNNIGNGWYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO2/c1-5-3-7-6(2)15-8(14)9(7,13)4-10(5,11)12/h5-7H,3-4,13H2,1-2H3.
What are the key properties of 7a-amino-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
7a-amino-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 219.23 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-amino-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 130351595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).