(9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C16H15F3N4 — CID 121352119

IUPAC(9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2
InChIInChI=1S/C16H15F3N4/c1-9-13-15(21-12-5-6-23(13)8-12)22-14(20-9)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,12H,5-6,8H2,1H3,(H,20,21,22)/t12-/m0/s1
InChIKeyCAKLWYODNZRGCU-LBPRGKRZSA-N
MW320.32 g/mol
LogP3.48
Rot. Bonds1

About (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 121352119) has the molecular formula C16H15F3N4 and a molecular weight of 320.32 g/mol. Its IUPAC name is (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID121352119
Molecular FormulaC16H15F3N4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name(9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2
InChIInChI=1S/C16H15F3N4/c1-9-13-15(21-12-5-6-23(13)8-12)22-14(20-9)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,12H,5-6,8H2,1H3,(H,20,21,22)/t12-/m0/s1
InChIKeyCAKLWYODNZRGCU-LBPRGKRZSA-N
XLogP3.48
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 121352119) is (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2.
What is the InChIKey of (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is CAKLWYODNZRGCU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15F3N4/c1-9-13-15(21-12-5-6-23(13)8-12)22-14(20-9)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,12H,5-6,8H2,1H3,(H,20,21,22)/t12-/m0/s1.
What are the key properties of (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 320.32 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 121352119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).