(9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C17H16F3N3 — CID 121350555

IUPAC(9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2
InChIInChI=1S/C17H16F3N3/c1-10-7-14(11-3-2-4-12(8-11)17(18,19)20)22-16-15(10)23-6-5-13(9-23)21-16/h2-4,7-8,13H,5-6,9H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyNKSMHUWVKRIXPS-ZDUSSCGKSA-N
MW319.33 g/mol
LogP4.08
Rot. Bonds1

About (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 121350555) has the molecular formula C17H16F3N3 and a molecular weight of 319.33 g/mol. Its IUPAC name is (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID121350555
Molecular FormulaC17H16F3N3
Molecular Weight319.33 g/mol
Exact Mass319.13
IUPAC Name(9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2
InChIInChI=1S/C17H16F3N3/c1-10-7-14(11-3-2-4-12(8-11)17(18,19)20)22-16-15(10)23-6-5-13(9-23)21-16/h2-4,7-8,13H,5-6,9H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyNKSMHUWVKRIXPS-ZDUSSCGKSA-N
XLogP4.08
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 121350555) is (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is Cc1cc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2.
What is the InChIKey of (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is NKSMHUWVKRIXPS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16F3N3/c1-10-7-14(11-3-2-4-12(8-11)17(18,19)20)22-16-15(10)23-6-5-13(9-23)21-16/h2-4,7-8,13H,5-6,9H2,1H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
(9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 319.33 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 121350555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).