6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one

C12H10F3NO — CID 139349448

IUPAC6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c1cc(C1CC1)cc2C(F)(F)F
InChIInChI=1S/C12H10F3NO/c13-12(14,15)10-4-7(6-1-2-6)3-8-9(10)5-16-11(8)17/h3-4,6H,1-2,5H2,(H,16,17)
InChIKeyADUBFOOSMJYYIZ-UHFFFAOYSA-N
MW241.21 g/mol
LogP2.83
Rot. Bonds1

About 6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one

6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one (PubChem CID 139349448) has the molecular formula C12H10F3NO and a molecular weight of 241.21 g/mol. Its IUPAC name is 6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
PubChem CID139349448
Molecular FormulaC12H10F3NO
Molecular Weight241.21 g/mol
Exact Mass241.07
IUPAC Name6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c1cc(C1CC1)cc2C(F)(F)F
InChIInChI=1S/C12H10F3NO/c13-12(14,15)10-4-7(6-1-2-6)3-8-9(10)5-16-11(8)17/h3-4,6H,1-2,5H2,(H,16,17)
InChIKeyADUBFOOSMJYYIZ-UHFFFAOYSA-N
XLogP2.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Phthalimidine
CID 10199
(R)-9-propyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11163458
(R)-9-isopropyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11175045
(3R,10bR)-3-methyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol-6(2H)-one
CID 11185858
(R)-9-butyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11187156
(R)-9-cyclopropyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol-6(2H)-one
CID 11209786
(R)-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol-6(2H)-one
CID 11221167
(R)-9-(1-methylcyclopropyl)-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol-6(2H)-one
CID 11233293
(R)-9-ethyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11302765
(3S,10bR)-3-methyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol-6(2H)-one
CID 11312820
(R)-9-ethynyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11336079
(+/-)-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol-6(2H)-one
CID 11414184

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one (CID 139349448) is 6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one is O=C1NCc2c1cc(C1CC1)cc2C(F)(F)F.
What is the InChIKey of 6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The InChIKey is ADUBFOOSMJYYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO/c13-12(14,15)10-4-7(6-1-2-6)3-8-9(10)5-16-11(8)17/h3-4,6H,1-2,5H2,(H,16,17).
What are the key properties of 6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one has a molecular weight of 241.21 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 139349448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).