6,6-difluoro-3,5-dimethyl-7a-(triazol-1-yl)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one

C12H15F2N3O2 — CID 123354688

IUPAC6,6-difluoro-3,5-dimethyl-7a-(triazol-1-yl)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1OC(=O)C2(n3ccnn3)CC(F)(F)C(C)CC12
InChIInChI=1S/C12H15F2N3O2/c1-7-5-9-8(2)19-10(18)11(9,6-12(7,13)14)17-4-3-15-16-17/h3-4,7-9H,5-6H2,1-2H3
InChIKeyQMQNYQRLNDDZIB-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.60
Rot. Bonds1

About 6,6-difluoro-3,5-dimethyl-7a-(triazol-1-yl)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one

6,6-difluoro-3,5-dimethyl-7a-(triazol-1-yl)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 123354688) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is 6,6-difluoro-3,5-dimethyl-7a-(triazol-1-yl)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6,6-difluoro-3,5-dimethyl-7a-(triazol-1-yl)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
PubChem CID123354688
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name6,6-difluoro-3,5-dimethyl-7a-(triazol-1-yl)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1OC(=O)C2(n3ccnn3)CC(F)(F)C(C)CC12
InChIInChI=1S/C12H15F2N3O2/c1-7-5-9-8(2)19-10(18)11(9,6-12(7,13)14)17-4-3-15-16-17/h3-4,7-9H,5-6H2,1-2H3
InChIKeyQMQNYQRLNDDZIB-UHFFFAOYSA-N
XLogP1.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-3,5-dimethyl-7a-(triazol-1-yl)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of 6,6-difluoro-3,5-dimethyl-7a-(triazol-1-yl)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one (CID 123354688) is 6,6-difluoro-3,5-dimethyl-7a-(triazol-1-yl)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 6,6-difluoro-3,5-dimethyl-7a-(triazol-1-yl)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 6,6-difluoro-3,5-dimethyl-7a-(triazol-1-yl)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one is CC1OC(=O)C2(n3ccnn3)CC(F)(F)C(C)CC12.
What is the InChIKey of 6,6-difluoro-3,5-dimethyl-7a-(triazol-1-yl)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is QMQNYQRLNDDZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2/c1-7-5-9-8(2)19-10(18)11(9,6-12(7,13)14)17-4-3-15-16-17/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 6,6-difluoro-3,5-dimethyl-7a-(triazol-1-yl)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
6,6-difluoro-3,5-dimethyl-7a-(triazol-1-yl)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 271.27 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-3,5-dimethyl-7a-(triazol-1-yl)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 123354688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).