(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate

C15H6Cl4F3NO4 — CID 154728700

IUPAC(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1OC(=O)C12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C15H6Cl4F3NO4/c16-6-4-5(7(17)9(19)8(6)18)11(25)23(10(4)24)27-12(26)13-1-14(2-13,3-13)15(20,21)22/h1-3H2
InChIKeyWXVLMVRDSVAUDG-UHFFFAOYSA-N
MW463.02 g/mol
LogP5.09
Rot. Bonds2

About (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate

(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 154728700) has the molecular formula C15H6Cl4F3NO4 and a molecular weight of 463.02 g/mol. Its IUPAC name is (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Name(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID154728700
Molecular FormulaC15H6Cl4F3NO4
Molecular Weight463.02 g/mol
Exact Mass460.90
IUPAC Name(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1OC(=O)C12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C15H6Cl4F3NO4/c16-6-4-5(7(17)9(19)8(6)18)11(25)23(10(4)24)27-12(26)13-1-14(2-13,3-13)15(20,21)22/h1-3H2
InChIKeyWXVLMVRDSVAUDG-UHFFFAOYSA-N
XLogP5.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate (CID 154728700) is (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1OC(=O)C12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is WXVLMVRDSVAUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Cl4F3NO4/c16-6-4-5(7(17)9(19)8(6)18)11(25)23(10(4)24)27-12(26)13-1-14(2-13,3-13)15(20,21)22/h1-3H2.
What are the key properties of (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate?
(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 463.02 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 154728700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).