2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione

C19H15ClF3NO3 — CID 123137994

IUPAC2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione
SMILESCC(C)(Cc1ccc(Cl)c(C(F)(F)F)c1)N1C(=O)c2cccc(O)c2C1=O
InChIInChI=1S/C19H15ClF3NO3/c1-18(2,9-10-6-7-13(20)12(8-10)19(21,22)23)24-16(26)11-4-3-5-14(25)15(11)17(24)27/h3-8,25H,9H2,1-2H3
InChIKeyWEAMBOVBIANOAD-UHFFFAOYSA-N
MW397.78 g/mol
LogP4.68
Rot. Bonds3

About 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione

2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione (PubChem CID 123137994) has the molecular formula C19H15ClF3NO3 and a molecular weight of 397.78 g/mol. Its IUPAC name is 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione
PubChem CID123137994
Molecular FormulaC19H15ClF3NO3
Molecular Weight397.78 g/mol
Exact Mass397.07
IUPAC Name2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione
SMILESCC(C)(Cc1ccc(Cl)c(C(F)(F)F)c1)N1C(=O)c2cccc(O)c2C1=O
InChIInChI=1S/C19H15ClF3NO3/c1-18(2,9-10-6-7-13(20)12(8-10)19(21,22)23)24-16(26)11-4-3-5-14(25)15(11)17(24)27/h3-8,25H,9H2,1-2H3
InChIKeyWEAMBOVBIANOAD-UHFFFAOYSA-N
XLogP4.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione with MolForge

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Related Compounds

2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one
CID 129313493
1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethanone
CID 170759695
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione
CID 118429123
[4-chloro-3-(trifluoromethyl)phenyl]methanol
CID 2778111
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane
CID 144939541
1-chloro-4-(iodomethyl)-2-(trifluoromethyl)benzene
CID 89363824
2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
CID 5004685
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea
CID 147285009
3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one
CID 146008490
2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide
CID 67202881
anthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid
CID 175116393
2-[(4-acetylphenyl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
CID 118124486

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione?
The IUPAC name of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione (CID 123137994) is 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione is CC(C)(Cc1ccc(Cl)c(C(F)(F)F)c1)N1C(=O)c2cccc(O)c2C1=O.
What is the InChIKey of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione?
The InChIKey is WEAMBOVBIANOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO3/c1-18(2,9-10-6-7-13(20)12(8-10)19(21,22)23)24-16(26)11-4-3-5-14(25)15(11)17(24)27/h3-8,25H,9H2,1-2H3.
What are the key properties of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione?
2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione has a molecular weight of 397.78 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione is sourced from PubChem (CID 123137994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).