5-chloro-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one

C14H13ClF3NO — CID 155384083

IUPAC5-chloro-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(Cl)cc(C(F)(F)F)c2C1=O
InChIInChI=1S/C14H13ClF3NO/c1-7(8-2-3-8)19-6-9-4-10(15)5-11(14(16,17)18)12(9)13(19)20/h4-5,7-8H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyDKUIRZAMSIRVHN-ZETCQYMHSA-N
MW303.71 g/mol
LogP4.11
Rot. Bonds2

About 5-chloro-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one

5-chloro-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155384083) has the molecular formula C14H13ClF3NO and a molecular weight of 303.71 g/mol. Its IUPAC name is 5-chloro-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-chloro-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155384083
Molecular FormulaC14H13ClF3NO
Molecular Weight303.71 g/mol
Exact Mass303.06
IUPAC Name5-chloro-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(Cl)cc(C(F)(F)F)c2C1=O
InChIInChI=1S/C14H13ClF3NO/c1-7(8-2-3-8)19-6-9-4-10(15)5-11(14(16,17)18)12(9)13(19)20/h4-5,7-8H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyDKUIRZAMSIRVHN-ZETCQYMHSA-N
XLogP4.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(R)-9-chloro-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 16115650
6-chloro-2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 67189726
(10bR)-10-chloro-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 16115515
6-chloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one
CID 10221298
6-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one
CID 14975973
N-methyl-4-chlorophthalimide
CID 246078
5-Chloro-2-cyclohexylisoindole-1,3-dione
CID 4459937
5-Chloro-2-methylisoindolin-1-one
CID 68167721
7-Chloro-2-methylisoindolin-1-one
CID 72207211
5-chloro-2-cyclohexyl-3H-isoindol-1-one
CID 135056292
5-Chloro-2-(4-ethyl-benzyl)-7-trifluoromethyl-2,3-dihydro-isoindol-1-one
CID 11717332
(10bR)-9-chloro-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
CID 16115649

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 5-chloro-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one (CID 155384083) is 5-chloro-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-chloro-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 5-chloro-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one is C[C@@H](C1CC1)N1Cc2cc(Cl)cc(C(F)(F)F)c2C1=O.
What is the InChIKey of 5-chloro-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is DKUIRZAMSIRVHN-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13ClF3NO/c1-7(8-2-3-8)19-6-9-4-10(15)5-11(14(16,17)18)12(9)13(19)20/h4-5,7-8H,2-3,6H2,1H3/t7-/m0/s1.
What are the key properties of 5-chloro-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one?
5-chloro-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 303.71 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155384083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).