1-(6-bromo-4-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone

C10H6BrClF3NO — CID 171615138

IUPAC1-(6-bromo-4-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2cc(Br)cc(Cl)c2C1)C(F)(F)F
InChIInChI=1S/C10H6BrClF3NO/c11-6-1-5-3-16(9(17)10(13,14)15)4-7(5)8(12)2-6/h1-2H,3-4H2
InChIKeyJLXWLGRLJSMSBP-UHFFFAOYSA-N
MW328.52 g/mol
LogP3.51
Rot. Bonds

About 1-(6-bromo-4-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone

1-(6-bromo-4-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone (PubChem CID 171615138) has the molecular formula C10H6BrClF3NO and a molecular weight of 328.52 g/mol. Its IUPAC name is 1-(6-bromo-4-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(6-bromo-4-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone
PubChem CID171615138
Molecular FormulaC10H6BrClF3NO
Molecular Weight328.52 g/mol
Exact Mass326.93
IUPAC Name1-(6-bromo-4-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2cc(Br)cc(Cl)c2C1)C(F)(F)F
InChIInChI=1S/C10H6BrClF3NO/c11-6-1-5-3-16(9(17)10(13,14)15)4-7(5)8(12)2-6/h1-2H,3-4H2
InChIKeyJLXWLGRLJSMSBP-UHFFFAOYSA-N
XLogP3.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Bromo-7-chloro-2-(4-trifluoromethyl-benzyl)-2,3-dihydro-isoindol-1-one
CID 11632807
5-Bromo-7-chloro-2-[(4,4-difluorocyclohexyl)methyl]isoindolin-1-one
CID 57672257
5-Bromo-7-chloro-2-(4-fluoro-benzyl)-2,3-dihydro-isoindol-1-one
CID 57949287
1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 130119745
5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one
CID 130406400
6-Bromo-4-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole
CID 150171538
6-Bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 151278709
5-bromo-7-chloro-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one
CID 154982985
1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoro-ethanone
CID 162377449
1-(5-Bromoisoindolin-2-yl)-2,2,2-trifluoroethanone
CID 166611427
1-(6-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 172355239
5-bromo-7-chloro-2-prop-2-ynyl-3H-isoindol-1-one
CID 57672266

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-4-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(6-bromo-4-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone (CID 171615138) is 1-(6-bromo-4-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(6-bromo-4-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(6-bromo-4-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone is O=C(N1Cc2cc(Br)cc(Cl)c2C1)C(F)(F)F.
What is the InChIKey of 1-(6-bromo-4-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is JLXWLGRLJSMSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClF3NO/c11-6-1-5-3-16(9(17)10(13,14)15)4-7(5)8(12)2-6/h1-2H,3-4H2.
What are the key properties of 1-(6-bromo-4-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone?
1-(6-bromo-4-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 328.52 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-4-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 171615138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).