9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

C19H18F3N — CID 44825872

IUPAC9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESCN1CCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C19H18F3N/c1-23-9-8-14-11-18(23)17-10-13(4-7-16(14)17)12-2-5-15(6-3-12)19(20,21)22/h2-7,10,14,18H,8-9,11H2,1H3
InChIKeyVQJOLAVGGLHBJE-UHFFFAOYSA-N
MW317.35 g/mol
LogP5.24
Rot. Bonds1

About 9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 44825872) has the molecular formula C19H18F3N and a molecular weight of 317.35 g/mol. Its IUPAC name is 9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
PubChem CID44825872
Molecular FormulaC19H18F3N
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESCN1CCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C19H18F3N/c1-23-9-8-14-11-18(23)17-10-13(4-7-16(14)17)12-2-5-15(6-3-12)19(20,21)22/h2-7,10,14,18H,8-9,11H2,1H3
InChIKeyVQJOLAVGGLHBJE-UHFFFAOYSA-N
XLogP5.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.35
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (CID 44825872) is 9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is CN1CCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12.
What is the InChIKey of 9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is VQJOLAVGGLHBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N/c1-23-9-8-14-11-18(23)17-10-13(4-7-16(14)17)12-2-5-15(6-3-12)19(20,21)22/h2-7,10,14,18H,8-9,11H2,1H3.
What are the key properties of 9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 317.35 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 44825872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).