(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate

C15H10F3NO4 — CID 154727003

IUPAC(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESO=C1c2ccccc2C(=O)N1OC(=O)C12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C15H10F3NO4/c16-15(17,18)14-5-13(6-14,7-14)12(22)23-19-10(20)8-3-1-2-4-9(8)11(19)21/h1-4H,5-7H2
InChIKeyWQORFLXFRIFKCI-UHFFFAOYSA-N
MW325.24 g/mol
LogP2.47
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate

(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 154727003) has the molecular formula C15H10F3NO4 and a molecular weight of 325.24 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID154727003
Molecular FormulaC15H10F3NO4
Molecular Weight325.24 g/mol
Exact Mass325.06
IUPAC Name(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESO=C1c2ccccc2C(=O)N1OC(=O)C12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C15H10F3NO4/c16-15(17,18)14-5-13(6-14,7-14)12(22)23-19-10(20)8-3-1-2-4-9(8)11(19)21/h1-4H,5-7H2
InChIKeyWQORFLXFRIFKCI-UHFFFAOYSA-N
XLogP2.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 52.47
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

(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 154728700
(1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate
CID 153315420
(1,3-dioxoisoindol-2-yl) 2-oxabicyclo[2.1.1]hexane-4-carboxylate
CID 170730481
(1,3-dioxoisoindol-2-yl) 1-methylcyclopentane-1-carboxylate
CID 142436740
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
3-O-tert-butyl 1-O-(1,3-dioxoisoindol-2-yl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 178202353
(1,3-dioxoisoindol-2-yl) 3-fluorocyclobutane-1-carboxylate
CID 162341549
(1,3-dioxoisoindol-2-yl) 4-fluorocyclohexane-1-carboxylate
CID 162341521
(1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane
CID 177047488
(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate
CID 91726288
(1,3-dioxoisoindol-2-yl) 2-bromobenzoate
CID 132508616

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate (CID 154727003) is (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate is O=C1c2ccccc2C(=O)N1OC(=O)C12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is WQORFLXFRIFKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO4/c16-15(17,18)14-5-13(6-14,7-14)12(22)23-19-10(20)8-3-1-2-4-9(8)11(19)21/h1-4H,5-7H2.
What are the key properties of (1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate?
(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 325.24 g/mol, XLogP of 2.47, 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)bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 154727003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).