2-methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone

C21H20F3NO2 — CID 44825897

IUPAC2-methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone
SMILESCOCC(=O)N1CCC2CC1c1c(-c3ccc(C(F)(F)F)cc3)cccc12
InChIInChI=1S/C21H20F3NO2/c1-27-12-19(26)25-10-9-14-11-18(25)20-16(3-2-4-17(14)20)13-5-7-15(8-6-13)21(22,23)24/h2-8,14,18H,9-12H2,1H3
InChIKeyCQQGKBJEDRWNMZ-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.78
Rot. Bonds3

About 2-methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone

2-methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone (PubChem CID 44825897) has the molecular formula C21H20F3NO2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone
PubChem CID44825897
Molecular FormulaC21H20F3NO2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Name2-methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone
SMILESCOCC(=O)N1CCC2CC1c1c(-c3ccc(C(F)(F)F)cc3)cccc12
InChIInChI=1S/C21H20F3NO2/c1-27-12-19(26)25-10-9-14-11-18(25)20-16(3-2-4-17(14)20)13-5-7-15(8-6-13)21(22,23)24/h2-8,14,18H,9-12H2,1H3
InChIKeyCQQGKBJEDRWNMZ-UHFFFAOYSA-N
XLogP4.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone?
The IUPAC name of 2-methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone (CID 44825897) is 2-methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone is COCC(=O)N1CCC2CC1c1c(-c3ccc(C(F)(F)F)cc3)cccc12.
What is the InChIKey of 2-methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone?
The InChIKey is CQQGKBJEDRWNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO2/c1-27-12-19(26)25-10-9-14-11-18(25)20-16(3-2-4-17(14)20)13-5-7-15(8-6-13)21(22,23)24/h2-8,14,18H,9-12H2,1H3.
What are the key properties of 2-methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone?
2-methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone has a molecular weight of 375.39 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone is sourced from PubChem (CID 44825897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).