1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone

C12H11F3O2 — CID 81429341

IUPAC1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone
SMILESCC1(C)Cc2cc(C(=O)C(F)(F)F)ccc2O1
InChIInChI=1S/C12H11F3O2/c1-11(2)6-8-5-7(3-4-9(8)17-11)10(16)12(13,14)15/h3-5H,6H2,1-2H3
InChIKeyDJMKMNWITQQDCV-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.15
Rot. Bonds1

About 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone

1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone (PubChem CID 81429341) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone
PubChem CID81429341
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone
SMILESCC1(C)Cc2cc(C(=O)C(F)(F)F)ccc2O1
InChIInChI=1S/C12H11F3O2/c1-11(2)6-8-5-7(3-4-9(8)17-11)10(16)12(13,14)15/h3-5H,6H2,1-2H3
InChIKeyDJMKMNWITQQDCV-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone (CID 81429341) is 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone is CC1(C)Cc2cc(C(=O)C(F)(F)F)ccc2O1.
What is the InChIKey of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone?
The InChIKey is DJMKMNWITQQDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-11(2)6-8-5-7(3-4-9(8)17-11)10(16)12(13,14)15/h3-5H,6H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone?
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone has a molecular weight of 244.21 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 81429341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).