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

C12H11ClF3NO — CID 166705262

IUPAC1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1C
InChIInChI=1S/C12H11ClF3NO/c1-6-9-4-10(12(14,15)16)11(13)3-8(9)5-17(6)7(2)18/h3-4,6H,5H2,1-2H3
InChIKeyPAZLKFPZKRVGNE-UHFFFAOYSA-N
MW277.67 g/mol
LogP3.78
Rot. Bonds

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

1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone (PubChem CID 166705262) has the molecular formula C12H11ClF3NO and a molecular weight of 277.67 g/mol. Its IUPAC name is 1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone
PubChem CID166705262
Molecular FormulaC12H11ClF3NO
Molecular Weight277.67 g/mol
Exact Mass277.05
IUPAC Name1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1C
InChIInChI=1S/C12H11ClF3NO/c1-6-9-4-10(12(14,15)16)11(13)3-8(9)5-17(6)7(2)18/h3-4,6H,5H2,1-2H3
InChIKeyPAZLKFPZKRVGNE-UHFFFAOYSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-chloro-2-methyl-6-(trifluoromethyl)-1,3-dihydroisoindole
CID 156823016
1-[2,4-dichloro-5-(trifluoromethyl)phenyl]ethanone
CID 119002578
N-[[(4R)-4-cyclopropyl-2,5-dioxoimidazolidin-4-yl]methyl]-1,5-dimethyl-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide
CID 163908439
(3S)-6-chloro-3-methyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 166694030
1-[2-bromo-5-chloro-4-(trifluoromethyl)phenyl]ethanone
CID 121227611
1-(6-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 21447008
1-acetyl-5-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydroindole-7-sulfonamide
CID 15991661
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958892
5-chloro-2-methoxy-4-(trifluoromethyl)benzamide
CID 171007477
ethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate
CID 175734181
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024505

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone?
The IUPAC name of 1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone (CID 166705262) is 1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone.
What is the SMILES notation for 1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone?
The canonical SMILES for 1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone is CC(=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]ethanone?
The InChIKey is PAZLKFPZKRVGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO/c1-6-9-4-10(12(14,15)16)11(13)3-8(9)5-17(6)7(2)18/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone?
1-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone has a molecular weight of 277.67 g/mol, XLogP of 3.78, 0 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]ethanone is sourced from PubChem (CID 166705262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).