6-bromo-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one;methyl 5-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzoate

C19H12Br3F6NO3 — CID 167566957

IUPAC6-bromo-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one;methyl 5-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(Br)cc(C(F)(F)F)c1CBr.O=C1NCc2c1cc(Br)cc2C(F)(F)F
InChIInChI=1S/C10H7Br2F3O2.C9H5BrF3NO/c1-17-9(16)6-2-5(12)3-8(7(6)4-11)10(13,14)15;10-4-1-5-6(3-14-8(5)15)7(2-4)9(11,12)13/h2-3H,4H2,1H3;1-2H,3H2,(H,14,15)
InChIKeyFKDNCPIZVJHWGJ-UHFFFAOYSA-N
MW656.01 g/mol
LogP6.86
Rot. Bonds2

About 6-bromo-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one;methyl 5-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzoate

6-bromo-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one;methyl 5-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzoate (PubChem CID 167566957) has the molecular formula C19H12Br3F6NO3 and a molecular weight of 656.01 g/mol. Its IUPAC name is 6-bromo-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one;methyl 5-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name6-bromo-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one;methyl 5-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzoate
PubChem CID167566957
Molecular FormulaC19H12Br3F6NO3
Molecular Weight656.01 g/mol
Exact Mass652.83
IUPAC Name6-bromo-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one;methyl 5-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(Br)cc(C(F)(F)F)c1CBr.O=C1NCc2c1cc(Br)cc2C(F)(F)F
InChIInChI=1S/C10H7Br2F3O2.C9H5BrF3NO/c1-17-9(16)6-2-5(12)3-8(7(6)4-11)10(13,14)15;10-4-1-5-6(3-14-8(5)15)7(2-4)9(11,12)13/h2-3H,4H2,1H3;1-2H,3H2,(H,14,15)
InChIKeyFKDNCPIZVJHWGJ-UHFFFAOYSA-N
XLogP6.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.01
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 167420919
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
methyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate
CID 169179659
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate
CID 175797074
methyl 3-bromo-2,5-bis(bromomethyl)benzoate
CID 170075524
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065
methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
CID 18925692
6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 175947754
methyl 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate
CID 66973477
6-[[[(2R)-2-hydroxycyclopentyl]amino]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 165410858
bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone
CID 139698527
methyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate
CID 157038871

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one;methyl 5-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzoate?
The IUPAC name of 6-bromo-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one;methyl 5-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzoate (CID 167566957) is 6-bromo-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one;methyl 5-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzoate.
What is the SMILES notation for 6-bromo-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one;methyl 5-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzoate?
The canonical SMILES for 6-bromo-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one;methyl 5-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzoate is COC(=O)c1cc(Br)cc(C(F)(F)F)c1CBr.O=C1NCc2c1cc(Br)cc2C(F)(F)F.
What is the InChIKey of 6-bromo-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one;methyl 5-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzoate?
The InChIKey is FKDNCPIZVJHWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2F3O2.C9H5BrF3NO/c1-17-9(16)6-2-5(12)3-8(7(6)4-11)10(13,14)15;10-4-1-5-6(3-14-8(5)15)7(2-4)9(11,12)13/h2-3H,4H2,1H3;1-2H,3H2,(H,14,15).
What are the key properties of 6-bromo-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one;methyl 5-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzoate?
6-bromo-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one;methyl 5-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzoate has a molecular weight of 656.01 g/mol, XLogP of 6.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one;methyl 5-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 167566957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).