2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione

C16H9ClF3NO2 — CID 44668958

IUPAC2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H9ClF3NO2/c17-10-6-5-9(13(7-10)16(18,19)20)8-21-14(22)11-3-1-2-4-12(11)15(21)23/h1-7H,8H2
InChIKeyRMMJBQLIRWMJKL-UHFFFAOYSA-N
MW339.70 g/mol
LogP4.16
Rot. Bonds2

About 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione

2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 44668958) has the molecular formula C16H9ClF3NO2 and a molecular weight of 339.70 g/mol. Its IUPAC name is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID44668958
Molecular FormulaC16H9ClF3NO2
Molecular Weight339.70 g/mol
Exact Mass339.03
IUPAC Name2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H9ClF3NO2/c17-10-6-5-9(13(7-10)16(18,19)20)8-21-14(22)11-3-1-2-4-12(11)15(21)23/h1-7H,8H2
InChIKeyRMMJBQLIRWMJKL-UHFFFAOYSA-N
XLogP4.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.70
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 134217765
2-[(2-chloro-4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773635
2-[(4-bromo-2-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773365
2-[[2-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione
CID 171372642
2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethylphenyl]methyl]isoindole-1,3-dione
CID 5094148
2-[[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methyl]isoindole-1,3-dione
CID 123557007
[4-chloro-2-[2-(trifluoromethyl)phenyl]phenyl]methanol
CID 134629558
2-[(5-chloro-2-methyl-3-pyridinyl)methyl]isoindole-1,3-dione
CID 66960207
1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 58796837
4-chloro-1-(2-chlorophenyl)-2-(trifluoromethyl)benzene
CID 70978710
2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 131152359
3-(5-chloro-1,3-dioxoisoindol-2-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113202368

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione (CID 44668958) is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is RMMJBQLIRWMJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3NO2/c17-10-6-5-9(13(7-10)16(18,19)20)8-21-14(22)11-3-1-2-4-12(11)15(21)23/h1-7H,8H2.
What are the key properties of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 339.70 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 44668958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).