[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium

C16H15ClF3N2O3+ — CID 165399104

IUPAC[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium
SMILESC/[N+](C=O)=C(/C=O)CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1
InChIInChI=1S/C16H15ClF3N2O3/c1-21(9-24)12(8-23)2-3-15(25)22-6-10-4-13(16(18,19)20)14(17)5-11(10)7-22/h4-5,8-9H,2-3,6-7H2,1H3/q+1/b21-12-
InChIKeyJJCUGSFNZLGQIM-MTJSOVHGSA-N
MW375.75 g/mol
LogP2.42
Rot. Bonds5

About [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium

[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium (PubChem CID 165399104) has the molecular formula C16H15ClF3N2O3+ and a molecular weight of 375.75 g/mol. Its IUPAC name is [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium.

Molecular Properties

Compound Name[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium
PubChem CID165399104
Molecular FormulaC16H15ClF3N2O3+
Molecular Weight375.75 g/mol
Exact Mass375.07
IUPAC Name[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium
SMILESC/[N+](C=O)=C(/C=O)CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1
InChIInChI=1S/C16H15ClF3N2O3/c1-21(9-24)12(8-23)2-3-15(25)22-6-10-4-13(16(18,19)20)14(17)5-11(10)7-22/h4-5,8-9H,2-3,6-7H2,1H3/q+1/b21-12-
InChIKeyJJCUGSFNZLGQIM-MTJSOVHGSA-N
XLogP2.42
TPSA57.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.75
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
CID 156822864
1-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone
CID 156822882
1-[5-Chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 156822929
5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
CID 156822957
5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione;cyclopropane
CID 165399084
(3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid
CID 165399088
(E)-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1-[[2,2-dimethylpropanoyl(methyl)amino]methyl-methylamino]-1,5-dioxopentan-2-ylidene]-formyl-sulfanylazanium
CID 165399090
[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine
CID 165399103
[4-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate;cyclopropane
CID 165399108
[[5-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl dihydrogen phosphite
CID 165399119
5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane
CID 165399136
5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione
CID 165399148

Frequently Asked Questions

What is the IUPAC name of [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium?
The IUPAC name of [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium (CID 165399104) is [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium.
What is the SMILES notation for [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium?
The canonical SMILES for [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium is C/[N+](C=O)=C(/C=O)CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1.
What is the InChIKey of [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium?
The InChIKey is JJCUGSFNZLGQIM-MTJSOVHGSA-N. The full InChI is InChI=1S/C16H15ClF3N2O3/c1-21(9-24)12(8-23)2-3-15(25)22-6-10-4-13(16(18,19)20)14(17)5-11(10)7-22/h4-5,8-9H,2-3,6-7H2,1H3/q+1/b21-12-.
What are the key properties of [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium?
[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium has a molecular weight of 375.75 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium is sourced from PubChem (CID 165399104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).