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

C21H22F3N — CID 170597737

IUPAC9-propyl-5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESCCCN1CCC2CC1c1cc(-c3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C21H22F3N/c1-2-9-25-10-8-16-13-20(25)19-12-15(6-7-18(16)19)14-4-3-5-17(11-14)21(22,23)24/h3-7,11-12,16,20H,2,8-10,13H2,1H3
InChIKeyUDBILFOPWASRIZ-UHFFFAOYSA-N
MW345.41 g/mol
LogP6.02
Rot. Bonds3

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

9-propyl-5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 170597737) has the molecular formula C21H22F3N and a molecular weight of 345.41 g/mol. Its IUPAC name is 9-propyl-5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name9-propyl-5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
PubChem CID170597737
Molecular FormulaC21H22F3N
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name9-propyl-5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESCCCN1CCC2CC1c1cc(-c3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C21H22F3N/c1-2-9-25-10-8-16-13-20(25)19-12-15(6-7-18(16)19)14-4-3-5-17(11-14)21(22,23)24/h3-7,11-12,16,20H,2,8-10,13H2,1H3
InChIKeyUDBILFOPWASRIZ-UHFFFAOYSA-N
XLogP6.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.41
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-propyl-5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 9-propyl-5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (CID 170597737) is 9-propyl-5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 9-propyl-5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 9-propyl-5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is CCCN1CCC2CC1c1cc(-c3cccc(C(F)(F)F)c3)ccc12.
What is the InChIKey of 9-propyl-5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is UDBILFOPWASRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N/c1-2-9-25-10-8-16-13-20(25)19-12-15(6-7-18(16)19)14-4-3-5-17(11-14)21(22,23)24/h3-7,11-12,16,20H,2,8-10,13H2,1H3.
What are the key properties of 9-propyl-5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
9-propyl-5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 345.41 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propyl-5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 170597737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).