(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate

C16H8F3NO4 — CID 91726288

IUPAC(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H8F3NO4/c17-16(18,19)10-5-3-4-9(8-10)15(23)24-20-13(21)11-6-1-2-7-12(11)14(20)22/h1-8H
InChIKeyBNBDBVIQIHDTIL-UHFFFAOYSA-N
MW335.24 g/mol
LogP3.07
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate

(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate (PubChem CID 91726288) has the molecular formula C16H8F3NO4 and a molecular weight of 335.24 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate
PubChem CID91726288
Molecular FormulaC16H8F3NO4
Molecular Weight335.24 g/mol
Exact Mass335.04
IUPAC Name(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H8F3NO4/c17-16(18,19)10-5-3-4-9(8-10)15(23)24-20-13(21)11-6-1-2-7-12(11)14(20)22/h1-8H
InChIKeyBNBDBVIQIHDTIL-UHFFFAOYSA-N
XLogP3.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bromo 3-(trifluoromethyl)benzoate
CID 121344380
3-(1,3-dioxoisoindol-2-yl)oxypropyl 3,5-bis(trifluoromethyl)benzoate
CID 134590192
(1,3-dioxoisoindol-2-yl) 6-methoxynaphthalene-2-carboxylate
CID 122221274
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
3-methylbutan-2-yl 3-(trifluoromethyl)benzoate
CID 91726241
naphthalen-1-yl 3-(trifluoromethyl)benzoate
CID 7913780
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
(3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzoate
CID 162550586
piperidin-4-yl 3-(trifluoromethyl)benzoate
CID 162771690
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate (CID 91726288) is (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate is O=C(ON1C(=O)c2ccccc2C1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate?
The InChIKey is BNBDBVIQIHDTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3NO4/c17-16(18,19)10-5-3-4-9(8-10)15(23)24-20-13(21)11-6-1-2-7-12(11)14(20)22/h1-8H.
What are the key properties of (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate?
(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate has a molecular weight of 335.24 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 91726288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).