prop-2-enyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate

C22H20F3NO2 — CID 51360956

IUPACprop-2-enyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
SMILESC=CCOC(=O)N1CCC2CC1c1c(-c3ccc(C(F)(F)F)cc3)cccc12
InChIInChI=1S/C22H20F3NO2/c1-2-12-28-21(27)26-11-10-15-13-19(26)20-17(4-3-5-18(15)20)14-6-8-16(9-7-14)22(23,24)25/h2-9,15,19H,1,10-13H2
InChIKeyOOIBKSKXZOAFFJ-UHFFFAOYSA-N
MW387.40 g/mol
LogP5.93
Rot. Bonds3

About prop-2-enyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate

prop-2-enyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate (PubChem CID 51360956) has the molecular formula C22H20F3NO2 and a molecular weight of 387.40 g/mol. Its IUPAC name is prop-2-enyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
PubChem CID51360956
Molecular FormulaC22H20F3NO2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Nameprop-2-enyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
SMILESC=CCOC(=O)N1CCC2CC1c1c(-c3ccc(C(F)(F)F)cc3)cccc12
InChIInChI=1S/C22H20F3NO2/c1-2-12-28-21(27)26-11-10-15-13-19(26)20-17(4-3-5-18(15)20)14-6-8-16(9-7-14)22(23,24)25/h2-9,15,19H,1,10-13H2
InChIKeyOOIBKSKXZOAFFJ-UHFFFAOYSA-N
XLogP5.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate?
The IUPAC name of prop-2-enyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate (CID 51360956) is prop-2-enyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate.
What is the SMILES notation for prop-2-enyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate?
The canonical SMILES for prop-2-enyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate is C=CCOC(=O)N1CCC2CC1c1c(-c3ccc(C(F)(F)F)cc3)cccc12.
What is the InChIKey of prop-2-enyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate?
The InChIKey is OOIBKSKXZOAFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO2/c1-2-12-28-21(27)26-11-10-15-13-19(26)20-17(4-3-5-18(15)20)14-6-8-16(9-7-14)22(23,24)25/h2-9,15,19H,1,10-13H2.
What are the key properties of prop-2-enyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate?
prop-2-enyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate has a molecular weight of 387.40 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate is sourced from PubChem (CID 51360956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).