(9R)-9,11,11-trimethyl-3-[3-(trifluoromethyl)phenyl]imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

About (9R)-9,11,11-trimethyl-3-[3-(trifluoromethyl)phenyl]imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

(9R)-9,11,11-trimethyl-3-[3-(trifluoromethyl)phenyl]imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 1494684) has the molecular formula C21H19F3N2O and a molecular weight of 372.39 g/mol. Its IUPAC name is (9R)-9,11,11-trimethyl-3-[3-(trifluoromethyl)phenyl]imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name	(9R)-9,11,11-trimethyl-3-[3-(trifluoromethyl)phenyl]imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID	1494684
Molecular Formula	C21H19F3N2O
Molecular Weight	372.39 g/mol
Exact Mass	372.14
IUPAC Name	(9R)-9,11,11-trimethyl-3-[3-(trifluoromethyl)phenyl]imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILES	C[C@@H]1CC(C)(C)N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3cccc1c32
InChI	InChI=1S/C21H19F3N2O/c1-12-11-20(2,3)26-18-15(12)8-5-9-16(18)17(19(26)27)25-14-7-4-6-13(10-14)21(22,23)24/h4-10,12H,11H2,1-3H3/b25-17+/t12-/m1/s1
InChIKey	IYLMRCDHXHHVKN-MKJBLZNBSA-N
XLogP	5.46
TPSA	32.67 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	1
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.39
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (9R)-9,11,11-trimethyl-3-[3-(trifluoromethyl)phenyl]imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?

The IUPAC name of (9R)-9,11,11-trimethyl-3-[3-(trifluoromethyl)phenyl]imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 1494684) is (9R)-9,11,11-trimethyl-3-[3-(trifluoromethyl)phenyl]imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

What is the SMILES notation for (9R)-9,11,11-trimethyl-3-[3-(trifluoromethyl)phenyl]imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?

The canonical SMILES for (9R)-9,11,11-trimethyl-3-[3-(trifluoromethyl)phenyl]imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is C[C@@H]1CC(C)(C)N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3cccc1c32.

What is the InChIKey of (9R)-9,11,11-trimethyl-3-[3-(trifluoromethyl)phenyl]imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?

The InChIKey is IYLMRCDHXHHVKN-MKJBLZNBSA-N. The full InChI is InChI=1S/C21H19F3N2O/c1-12-11-20(2,3)26-18-15(12)8-5-9-16(18)17(19(26)27)25-14-7-4-6-13(10-14)21(22,23)24/h4-10,12H,11H2,1-3H3/b25-17+/t12-/m1/s1.

What are the key properties of (9R)-9,11,11-trimethyl-3-[3-(trifluoromethyl)phenyl]imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?

(9R)-9,11,11-trimethyl-3-[3-(trifluoromethyl)phenyl]imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 372.39 g/mol, XLogP of 5.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9,11,11-trimethyl-3-[3-(trifluoromethyl)phenyl]imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 1494684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).