1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-one

C13H13ClF3NO — CID 156822929

IUPAC1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1C
InChIInChI=1S/C13H13ClF3NO/c1-3-12(19)18-6-8-4-11(14)10(13(15,16)17)5-9(8)7(18)2/h4-5,7H,3,6H2,1-2H3
InChIKeyKPCYOVCDFDBZBH-UHFFFAOYSA-N
MW291.70 g/mol
LogP4.17
Rot. Bonds1

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

1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-one (PubChem CID 156822929) has the molecular formula C13H13ClF3NO and a molecular weight of 291.70 g/mol. Its IUPAC name is 1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-one
PubChem CID156822929
Molecular FormulaC13H13ClF3NO
Molecular Weight291.70 g/mol
Exact Mass291.06
IUPAC Name1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1C
InChIInChI=1S/C13H13ClF3NO/c1-3-12(19)18-6-8-4-11(14)10(13(15,16)17)5-9(8)7(18)2/h4-5,7H,3,6H2,1-2H3
InChIKeyKPCYOVCDFDBZBH-UHFFFAOYSA-N
XLogP4.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 54.17
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
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
1-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 124084026
7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one
CID 141369212
2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane
CID 144539804
1-[5-(4-Chloro-2-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 146286897
1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one
CID 146286907
1-[5-(2-Chloro-4,5-difluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 146286909
1-[5-(4-Chloro-3-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 146286941
5-chloro-2-[(1S)-1-cyclopropylethyl]-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-isoindol-1-one
CID 146544765

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
The IUPAC name of 1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-one (CID 156822929) is 1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
The canonical SMILES for 1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-one is CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1C.
What is the InChIKey of 1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
The InChIKey is KPCYOVCDFDBZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO/c1-3-12(19)18-6-8-4-11(14)10(13(15,16)17)5-9(8)7(18)2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-one has a molecular weight of 291.70 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-one is sourced from PubChem (CID 156822929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).