4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C17H13ClF3NO2 — CID 2854977

IUPAC4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H13ClF3NO2/c18-11-6-5-10(17(19,20)21)7-12(11)22-15(23)13-8-1-2-9(4-3-8)14(13)16(22)24/h1-2,5-9,13-14H,3-4H2
InChIKeyFVNDZHBOQAXKLV-UHFFFAOYSA-N
MW355.74 g/mol
LogP4.06
Rot. Bonds1

About 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 2854977) has the molecular formula C17H13ClF3NO2 and a molecular weight of 355.74 g/mol. Its IUPAC name is 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID2854977
Molecular FormulaC17H13ClF3NO2
Molecular Weight355.74 g/mol
Exact Mass355.06
IUPAC Name4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H13ClF3NO2/c18-11-6-5-10(17(19,20)21)7-12(11)22-15(23)13-8-1-2-9(4-3-8)14(13)16(22)24/h1-2,5-9,13-14H,3-4H2
InChIKeyFVNDZHBOQAXKLV-UHFFFAOYSA-N
XLogP4.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.74
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 2854977) is 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1C2C3C=CC(CC3)C2C(=O)N1c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is FVNDZHBOQAXKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO2/c18-11-6-5-10(17(19,20)21)7-12(11)22-15(23)13-8-1-2-9(4-3-8)14(13)16(22)24/h1-2,5-9,13-14H,3-4H2.
What are the key properties of 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 355.74 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 2854977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).