6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C18H14F3NO — CID 166272856

IUPAC6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESO=C1Cc2cc(-c3cccc(C(F)(F)F)c3)cc3c2N1CCC3
InChIInChI=1S/C18H14F3NO/c19-18(20,21)15-5-1-3-11(9-15)13-7-12-4-2-6-22-16(23)10-14(8-13)17(12)22/h1,3,5,7-9H,2,4,6,10H2
InChIKeyUHYZQRXOYJIOCS-UHFFFAOYSA-N
MW317.31 g/mol
LogP4.21
Rot. Bonds1

About 6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 166272856) has the molecular formula C18H14F3NO and a molecular weight of 317.31 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID166272856
Molecular FormulaC18H14F3NO
Molecular Weight317.31 g/mol
Exact Mass317.10
IUPAC Name6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESO=C1Cc2cc(-c3cccc(C(F)(F)F)c3)cc3c2N1CCC3
InChIInChI=1S/C18H14F3NO/c19-18(20,21)15-5-1-3-11(9-15)13-7-12-4-2-6-22-16(23)10-14(8-13)17(12)22/h1,3,5,7-9H,2,4,6,10H2
InChIKeyUHYZQRXOYJIOCS-UHFFFAOYSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 166272856) is 6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is O=C1Cc2cc(-c3cccc(C(F)(F)F)c3)cc3c2N1CCC3.
What is the InChIKey of 6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is UHYZQRXOYJIOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO/c19-18(20,21)15-5-1-3-11(9-15)13-7-12-4-2-6-22-16(23)10-14(8-13)17(12)22/h1,3,5,7-9H,2,4,6,10H2.
What are the key properties of 6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 317.31 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 166272856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).