2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone

C11H10F3NO2 — CID 170005081

IUPAC2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
SMILESCOc1ccc2c(c1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C11H10F3NO2/c1-17-9-3-2-7-5-15(6-8(7)4-9)10(16)11(12,13)14/h2-4H,5-6H2,1H3
InChIKeyQAUVQAHGRHRCTH-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.10
Rot. Bonds1

About 2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone

2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone (PubChem CID 170005081) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
PubChem CID170005081
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
SMILESCOc1ccc2c(c1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C11H10F3NO2/c1-17-9-3-2-7-5-15(6-8(7)4-9)10(16)11(12,13)14/h2-4H,5-6H2,1H3
InChIKeyQAUVQAHGRHRCTH-UHFFFAOYSA-N
XLogP2.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
(3,5-dimethoxyphenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726076
1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 3295046
2,2,2-trifluoro-1-(8-methoxy-5-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 22292840
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 22292778
N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide
CID 118074216
2,2,2-trifluoro-1-(8-methoxy-1,2-dihydro-3-benzazepin-3-yl)ethanone
CID 46831330
N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3811520
1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 87378536
2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 91424432
2,2,2-trifluoro-1-[4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 110289251

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone (CID 170005081) is 2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone is COc1ccc2c(c1)CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone?
The InChIKey is QAUVQAHGRHRCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-17-9-3-2-7-5-15(6-8(7)4-9)10(16)11(12,13)14/h2-4H,5-6H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone?
2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone has a molecular weight of 245.20 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone is sourced from PubChem (CID 170005081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).