1-(5-bromo-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone

C10H7BrF3NO — CID 166611427

IUPAC1-(5-bromo-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2ccc(Br)cc2C1)C(F)(F)F
InChIInChI=1S/C10H7BrF3NO/c11-8-2-1-6-4-15(5-7(6)3-8)9(16)10(12,13)14/h1-3H,4-5H2
InChIKeyAUNXSCAZALOXDD-UHFFFAOYSA-N
MW294.07 g/mol
LogP2.85
Rot. Bonds

About 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone

1-(5-bromo-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone (PubChem CID 166611427) has the molecular formula C10H7BrF3NO and a molecular weight of 294.07 g/mol. Its IUPAC name is 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-bromo-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone
PubChem CID166611427
Molecular FormulaC10H7BrF3NO
Molecular Weight294.07 g/mol
Exact Mass292.97
IUPAC Name1-(5-bromo-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2ccc(Br)cc2C1)C(F)(F)F
InChIInChI=1S/C10H7BrF3NO/c11-8-2-1-6-4-15(5-7(6)3-8)9(16)10(12,13)14/h1-3H,4-5H2
InChIKeyAUNXSCAZALOXDD-UHFFFAOYSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.07
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

US10662159, Example 8
CID 138619137
US10662159, Example 12
CID 138619211
N-Boc-5-bromoisoindoline
CID 16102683
US10662159, Example 15
CID 138619174
1-(7-Bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone
CID 10968831
1-(6-Bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,2-difluoroethanone
CID 122139545
N-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 55139376
1-[2-(4-Bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 13496916
1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone
CID 21220347
2-Trifluoroacetyl-1,3-dihydro-isoindole
CID 21766494
1-(6-bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone
CID 23155411
1H-Isoindol-1-one, 5-bromo-2-(2,2-difluoroethyl)-2,3-dihydro-
CID 23158111

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone (CID 166611427) is 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone is O=C(N1Cc2ccc(Br)cc2C1)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is AUNXSCAZALOXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO/c11-8-2-1-6-4-15(5-7(6)3-8)9(16)10(12,13)14/h1-3H,4-5H2.
What are the key properties of 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone?
1-(5-bromo-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 294.07 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 166611427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).