1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone

C11H9ClF3NO — CID 156822882

IUPAC1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1
InChIInChI=1S/C11H9ClF3NO/c1-6(17)16-4-7-2-9(11(13,14)15)10(12)3-8(7)5-16/h2-3H,4-5H2,1H3
InChIKeyMIDUQYQZNRVERZ-UHFFFAOYSA-N
MW263.65 g/mol
LogP3.22
Rot. Bonds

About 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone

1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone (PubChem CID 156822882) has the molecular formula C11H9ClF3NO and a molecular weight of 263.65 g/mol. Its IUPAC name is 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone
PubChem CID156822882
Molecular FormulaC11H9ClF3NO
Molecular Weight263.65 g/mol
Exact Mass263.03
IUPAC Name1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1
InChIInChI=1S/C11H9ClF3NO/c1-6(17)16-4-7-2-9(11(13,14)15)10(12)3-8(7)5-16/h2-3H,4-5H2,1H3
InChIKeyMIDUQYQZNRVERZ-UHFFFAOYSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.65
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Chloro-2-(4-ethyl-benzyl)-7-trifluoromethyl-2,3-dihydro-isoindol-1-one
CID 11717332
7-Chloro-5-ethyl-2-(4-trifluoromethyl-benzyl)-2,3-dihydro-isoindol-1-one
CID 57949529
5-Chloro-2-cyclopropyl methyl-7-trifluoromethyl-2,3-dihydro-isoindol-1-one
CID 67251332
5-chloro-2-cyclopropyl-2-methyl-7-(trifluoromethyl)-3H-isoindol-2-ium-1-one
CID 87325136
1-[5-(4-Chlorobutyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
CID 87718609
4-Chloro-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 90803321
1-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 124084026
1-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 124085942
1-[8-chloro-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 129021501
1-[8-chloro-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 129021515
Tert-butyl 5-[3-chloro-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
CID 146279651
1-[5-(4-Chloro-2-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 146286897

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone?
The IUPAC name of 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone (CID 156822882) is 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone.
What is the SMILES notation for 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone?
The canonical SMILES for 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone is CC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1.
What is the InChIKey of 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone?
The InChIKey is MIDUQYQZNRVERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO/c1-6(17)16-4-7-2-9(11(13,14)15)10(12)3-8(7)5-16/h2-3H,4-5H2,1H3.
What are the key properties of 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone?
1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone has a molecular weight of 263.65 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone is sourced from PubChem (CID 156822882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).