1-(2,3-dihydro-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-one

C12H11F3O2 — CID 114744273

IUPAC1-(2,3-dihydro-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1cccc2c1OCC2
InChIInChI=1S/C12H11F3O2/c13-12(14,15)6-4-10(16)9-3-1-2-8-5-7-17-11(8)9/h1-3H,4-7H2
InChIKeyOMMJXWTUHVRRII-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.15
Rot. Bonds3

About 1-(2,3-dihydro-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-one

1-(2,3-dihydro-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 114744273) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-one
PubChem CID114744273
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name1-(2,3-dihydro-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1cccc2c1OCC2
InChIInChI=1S/C12H11F3O2/c13-12(14,15)6-4-10(16)9-3-1-2-8-5-7-17-11(8)9/h1-3H,4-7H2
InChIKeyOMMJXWTUHVRRII-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

2-chloro-1-(2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 25002538
1-(2,3-dihydro-1-benzofuran-7-yl)-2-methylsulfanylethanone
CID 114744072
1-(2,3-dihydro-1-benzofuran-7-yl)-3-propoxypropan-1-one
CID 105135051
1-(2,3-dihydro-1-benzofuran-7-yl)-3-(4-methylphenyl)propan-1-one
CID 105135090
1-(2,3-dihydro-1-benzofuran-7-yl)-2-(methylamino)ethanone
CID 96750554
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
1-(2,3-dihydro-1-benzofuran-7-yl)-2-(ethylamino)ethanone
CID 114747824
1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylsulfanylethanone
CID 114744136
1-(3,4-dihydro-2H-chromen-8-yl)-3-ethoxypropan-1-one
CID 105133620
2-[1-(aminomethyl)cyclobutyl]-1-(2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 114748033
2,3-dihydro-1-benzofuran-7-yl-(2,6-dimethylphenyl)methanone
CID 114026900
2-(azetidin-3-yl)-1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 114747936

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-one (CID 114744273) is 1-(2,3-dihydro-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)c1cccc2c1OCC2.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is OMMJXWTUHVRRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c13-12(14,15)6-4-10(16)9-3-1-2-8-5-7-17-11(8)9/h1-3H,4-7H2.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-one?
1-(2,3-dihydro-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 244.21 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 114744273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).