1-[7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]propan-1-one

C12H12F3NO — CID 139350057

IUPAC1-[7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]propan-1-one
SMILESCCC(=O)c1cc2c(c(C(F)(F)F)c1)CNC2
InChIInChI=1S/C12H12F3NO/c1-2-11(17)7-3-8-5-16-6-9(8)10(4-7)12(13,14)15/h3-4,16H,2,5-6H2,1H3
InChIKeyGRLAYIKVXBUJOT-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.90
Rot. Bonds2

About 1-[7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]propan-1-one

1-[7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]propan-1-one (PubChem CID 139350057) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 1-[7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]propan-1-one
PubChem CID139350057
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name1-[7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]propan-1-one
SMILESCCC(=O)c1cc2c(c(C(F)(F)F)c1)CNC2
InChIInChI=1S/C12H12F3NO/c1-2-11(17)7-3-8-5-16-6-9(8)10(4-7)12(13,14)15/h3-4,16H,2,5-6H2,1H3
InChIKeyGRLAYIKVXBUJOT-UHFFFAOYSA-N
XLogP2.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-9-ethyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11302765
(R)-9-methyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 16115654
Ethanone, 2,2,2-trifluoro-1-(1,2,3,4-tetrahydro-7-isoquinolinyl)-
CID 10587794
(R)-9-acetyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 16115647
6-Phenylisoindolin-1-one
CID 19078761
6-(m-Tolyl)isoindolin-1-one
CID 49830505
5-methyl-2,3-dihydro-1H-isoindol-1-one
CID 22064671
6-Methyl-2,3-dihydro-1H-isoindol-1-one
CID 12496473
5-(4-Fluoro-3-methylphenyl)-2,3-dihydroisoindol-1-one
CID 49830501
5-(Trifluoromethyl)isoindoline-1,3-dione
CID 287169
Benzamide, 2,5-di(trifluoromethyl)-N-ethyl-
CID 18712272
Benzamide, 2,5-di(trifluoromethyl)-N-methyl-
CID 21535489

Frequently Asked Questions

What is the IUPAC name of 1-[7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]propan-1-one?
The IUPAC name of 1-[7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]propan-1-one (CID 139350057) is 1-[7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]propan-1-one.
What is the SMILES notation for 1-[7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]propan-1-one?
The canonical SMILES for 1-[7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]propan-1-one is CCC(=O)c1cc2c(c(C(F)(F)F)c1)CNC2.
What is the InChIKey of 1-[7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]propan-1-one?
The InChIKey is GRLAYIKVXBUJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-2-11(17)7-3-8-5-16-6-9(8)10(4-7)12(13,14)15/h3-4,16H,2,5-6H2,1H3.
What are the key properties of 1-[7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]propan-1-one?
1-[7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]propan-1-one has a molecular weight of 243.23 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]propan-1-one is sourced from PubChem (CID 139350057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).