5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione

C15H16F3NO3 — CID 156823113

IUPAC5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione
SMILESCOCC(=O)CCC(=O)N1Cc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C15H16F3NO3/c1-22-9-13(20)4-5-14(21)19-7-10-2-3-12(15(16,17)18)6-11(10)8-19/h2-3,6H,4-5,7-9H2,1H3
InChIKeyAKVFBZNBNSEQPR-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.54
Rot. Bonds5

About 5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione

5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione (PubChem CID 156823113) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is 5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione.

Molecular Properties

Compound Name5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione
PubChem CID156823113
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione
SMILESCOCC(=O)CCC(=O)N1Cc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C15H16F3NO3/c1-22-9-13(20)4-5-14(21)19-7-10-2-3-12(15(16,17)18)6-11(10)8-19/h2-3,6H,4-5,7-9H2,1H3
InChIKeyAKVFBZNBNSEQPR-UHFFFAOYSA-N
XLogP2.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175405
(5S)-5-ethenyl-5-[3-oxo-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propyl]imidazolidine-2,4-dione
CID 156822915
1-(5-cyclopropyl-1,3-dihydroisoindol-2-yl)-2-methoxyethanone
CID 156546713
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175407
1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one
CID 156822992
N-methyl-1-[4-(trifluoromethoxy)-3-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]phenyl]sulfinylformamide
CID 162582286
[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanamine
CID 178136681
1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
CID 82175378
4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one
CID 123316473
1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175402
1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175410

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione?
The IUPAC name of 5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione (CID 156823113) is 5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione.
What is the SMILES notation for 5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione?
The canonical SMILES for 5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione is COCC(=O)CCC(=O)N1Cc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione?
The InChIKey is AKVFBZNBNSEQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-22-9-13(20)4-5-14(21)19-7-10-2-3-12(15(16,17)18)6-11(10)8-19/h2-3,6H,4-5,7-9H2,1H3.
What are the key properties of 5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione?
5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione has a molecular weight of 315.29 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione is sourced from PubChem (CID 156823113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).