4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C18H14F3NO2 — CID 3104456

IUPAC4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1C2C(C(=O)N1c1cccc(C(F)(F)F)c1)C1C=CC2C12CC2
InChIInChI=1S/C18H14F3NO2/c19-18(20,21)9-2-1-3-10(8-9)22-15(23)13-11-4-5-12(14(13)16(22)24)17(11)6-7-17/h1-5,8,11-14H,6-7H2
InChIKeyJFKARHHGZCJQQK-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.41
Rot. Bonds1

About 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 3104456) has the molecular formula C18H14F3NO2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID3104456
Molecular FormulaC18H14F3NO2
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC Name4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1C2C(C(=O)N1c1cccc(C(F)(F)F)c1)C1C=CC2C12CC2
InChIInChI=1S/C18H14F3NO2/c19-18(20,21)9-2-1-3-10(8-9)22-15(23)13-11-4-5-12(14(13)16(22)24)17(11)6-7-17/h1-5,8,11-14H,6-7H2
InChIKeyJFKARHHGZCJQQK-UHFFFAOYSA-N
XLogP3.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.41
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-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 3104456) is 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is O=C1C2C(C(=O)N1c1cccc(C(F)(F)F)c1)C1C=CC2C12CC2.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is JFKARHHGZCJQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2/c19-18(20,21)9-2-1-3-10(8-9)22-15(23)13-11-4-5-12(14(13)16(22)24)17(11)6-7-17/h1-5,8,11-14H,6-7H2.
What are the key properties of 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 333.31 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 3104456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).