1-[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone

C17H13F4NO — CID 173097743

IUPAC1-[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2ccc(C(F)(F)F)cc2C1c1ccc(F)cc1
InChIInChI=1S/C17H13F4NO/c1-10(23)22-9-12-2-5-13(17(19,20)21)8-15(12)16(22)11-3-6-14(18)7-4-11/h2-8,16H,9H2,1H3
InChIKeyOPBKYSQBPCBAAV-UHFFFAOYSA-N
MW323.29 g/mol
LogP4.30
Rot. Bonds1

About 1-[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone

1-[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone (PubChem CID 173097743) has the molecular formula C17H13F4NO and a molecular weight of 323.29 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone
PubChem CID173097743
Molecular FormulaC17H13F4NO
Molecular Weight323.29 g/mol
Exact Mass323.09
IUPAC Name1-[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2ccc(C(F)(F)F)cc2C1c1ccc(F)cc1
InChIInChI=1S/C17H13F4NO/c1-10(23)22-9-12-2-5-13(17(19,20)21)8-15(12)16(22)11-3-6-14(18)7-4-11/h2-8,16H,9H2,1H3
InChIKeyOPBKYSQBPCBAAV-UHFFFAOYSA-N
XLogP4.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one
CID 10357373
(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746426
(E)-3-(4-fluorophenyl)-N-[4-[2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]cyclohexyl]prop-2-enamide
CID 44374409
US10662159, Example 25
CID 138619196
10-[4-(trifluoromethyl)phenyl]-4,10b-dihydro-1H-pyrido[1,2-b]isoindol-6-one
CID 51360958
(3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746390
1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 170736137
(2R)-2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 172916310
1-[2-(2,3-Dimethylphenyl)pyrrolidin-1-yl]ethanone
CID 118740665
tert-butyl (1S,3S)-1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate
CID 102189765
(6S)-8-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyrido[2,1-a]isoindol-4-one
CID 134963174
1-[(1S)-1-ethenyl-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 134965087

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone (CID 173097743) is 1-[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone is CC(=O)N1Cc2ccc(C(F)(F)F)cc2C1c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone?
The InChIKey is OPBKYSQBPCBAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4NO/c1-10(23)22-9-12-2-5-13(17(19,20)21)8-15(12)16(22)11-3-6-14(18)7-4-11/h2-8,16H,9H2,1H3.
What are the key properties of 1-[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone?
1-[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone has a molecular weight of 323.29 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone is sourced from PubChem (CID 173097743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).