5-chloro-2-(1-cyclopropylethyl)-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-isoindol-1-one

C16H15ClF3NO — CID 146544766

IUPAC5-chloro-2-(1-cyclopropylethyl)-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-isoindol-1-one
SMILESC=C(c1cc(Cl)cc2c1C(=O)N(C(C)C1CC1)C2)C(F)(F)F
InChIInChI=1S/C16H15ClF3NO/c1-8(16(18,19)20)13-6-12(17)5-11-7-21(15(22)14(11)13)9(2)10-3-4-10/h5-6,9-10H,1,3-4,7H2,2H3
InChIKeyMALNWSYXKYBFPK-UHFFFAOYSA-N
MW329.75 g/mol
LogP4.67
Rot. Bonds3

About 5-chloro-2-(1-cyclopropylethyl)-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-isoindol-1-one

5-chloro-2-(1-cyclopropylethyl)-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-isoindol-1-one (PubChem CID 146544766) has the molecular formula C16H15ClF3NO and a molecular weight of 329.75 g/mol. Its IUPAC name is 5-chloro-2-(1-cyclopropylethyl)-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-chloro-2-(1-cyclopropylethyl)-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-isoindol-1-one
PubChem CID146544766
Molecular FormulaC16H15ClF3NO
Molecular Weight329.75 g/mol
Exact Mass329.08
IUPAC Name5-chloro-2-(1-cyclopropylethyl)-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-isoindol-1-one
SMILESC=C(c1cc(Cl)cc2c1C(=O)N(C(C)C1CC1)C2)C(F)(F)F
InChIInChI=1S/C16H15ClF3NO/c1-8(16(18,19)20)13-6-12(17)5-11-7-21(15(22)14(11)13)9(2)10-3-4-10/h5-6,9-10H,1,3-4,7H2,2H3
InChIKeyMALNWSYXKYBFPK-UHFFFAOYSA-N
XLogP4.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-chloro-2-(1-cyclopropylethyl)-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-isoindol-1-one with MolForge

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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
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
7-Chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoindoline-5-carbonitrile
CID 16040104
(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-(1-cyclopropylethyl)-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-isoindol-1-one?
The IUPAC name of 5-chloro-2-(1-cyclopropylethyl)-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-isoindol-1-one (CID 146544766) is 5-chloro-2-(1-cyclopropylethyl)-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-chloro-2-(1-cyclopropylethyl)-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-chloro-2-(1-cyclopropylethyl)-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-isoindol-1-one is C=C(c1cc(Cl)cc2c1C(=O)N(C(C)C1CC1)C2)C(F)(F)F.
What is the InChIKey of 5-chloro-2-(1-cyclopropylethyl)-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-isoindol-1-one?
The InChIKey is MALNWSYXKYBFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NO/c1-8(16(18,19)20)13-6-12(17)5-11-7-21(15(22)14(11)13)9(2)10-3-4-10/h5-6,9-10H,1,3-4,7H2,2H3.
What are the key properties of 5-chloro-2-(1-cyclopropylethyl)-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-isoindol-1-one?
5-chloro-2-(1-cyclopropylethyl)-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-isoindol-1-one has a molecular weight of 329.75 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-cyclopropylethyl)-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 146544766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).