5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

C16H10ClF3INO2 — CID 67252143

IUPAC5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(I)cc(Cl)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H10ClF3INO2/c17-11-5-10-8-22(15(23)14(10)13(21)6-11)7-9-1-3-12(4-2-9)24-16(18,19)20/h1-6H,7-8H2
InChIKeyXNGWVTSLUAAXNF-UHFFFAOYSA-N
MW467.61 g/mol
LogP5.00
Rot. Bonds3

About 5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 67252143) has the molecular formula C16H10ClF3INO2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID67252143
Molecular FormulaC16H10ClF3INO2
Molecular Weight467.61 g/mol
Exact Mass466.94
IUPAC Name5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(I)cc(Cl)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H10ClF3INO2/c17-11-5-10-8-22(15(23)14(10)13(21)6-11)7-9-1-3-12(4-2-9)24-16(18,19)20/h1-6H,7-8H2
InChIKeyXNGWVTSLUAAXNF-UHFFFAOYSA-N
XLogP5.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67252653
5-bromo-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11560384
7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 70327949
7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane
CID 143187903
5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11539451
5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 69367191
7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 143187796
7-ethenyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-ethyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;methane
CID 160871491
5-[3-(dimethylamino)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 142721652
4-[[7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methyl]piperidine-1-carbaldehyde
CID 173066215
5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67250108
7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11626369

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 67252143) is 5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is O=C1c2c(I)cc(Cl)cc2CN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is XNGWVTSLUAAXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3INO2/c17-11-5-10-8-22(15(23)14(10)13(21)6-11)7-9-1-3-12(4-2-9)24-16(18,19)20/h1-6H,7-8H2.
What are the key properties of 5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 467.61 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 67252143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).