(10R)-9,9-dimethyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene

C13H17F3N4 — CID 164854823

IUPAC(10R)-9,9-dimethyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESCC1(C)Nc2cc(C(F)(F)F)cnc2N2CCNC[C@@H]21
InChIInChI=1S/C13H17F3N4/c1-12(2)10-7-17-3-4-20(10)11-9(19-12)5-8(6-18-11)13(14,15)16/h5-6,10,17,19H,3-4,7H2,1-2H3/t10-/m1/s1
InChIKeyUOYYOPHKRSRELJ-SNVBAGLBSA-N
MW286.30 g/mol
LogP2.08
Rot. Bonds

About (10R)-9,9-dimethyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene

(10R)-9,9-dimethyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (PubChem CID 164854823) has the molecular formula C13H17F3N4 and a molecular weight of 286.30 g/mol. Its IUPAC name is (10R)-9,9-dimethyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.

Molecular Properties

Compound Name(10R)-9,9-dimethyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
PubChem CID164854823
Molecular FormulaC13H17F3N4
Molecular Weight286.30 g/mol
Exact Mass286.14
IUPAC Name(10R)-9,9-dimethyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESCC1(C)Nc2cc(C(F)(F)F)cnc2N2CCNC[C@@H]21
InChIInChI=1S/C13H17F3N4/c1-12(2)10-7-17-3-4-20(10)11-9(19-12)5-8(6-18-11)13(14,15)16/h5-6,10,17,19H,3-4,7H2,1-2H3/t10-/m1/s1
InChIKeyUOYYOPHKRSRELJ-SNVBAGLBSA-N
XLogP2.08
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (10R)-9,9-dimethyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The IUPAC name of (10R)-9,9-dimethyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (CID 164854823) is (10R)-9,9-dimethyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.
What is the SMILES notation for (10R)-9,9-dimethyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The canonical SMILES for (10R)-9,9-dimethyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is CC1(C)Nc2cc(C(F)(F)F)cnc2N2CCNC[C@@H]21.
What is the InChIKey of (10R)-9,9-dimethyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The InChIKey is UOYYOPHKRSRELJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17F3N4/c1-12(2)10-7-17-3-4-20(10)11-9(19-12)5-8(6-18-11)13(14,15)16/h5-6,10,17,19H,3-4,7H2,1-2H3/t10-/m1/s1.
What are the key properties of (10R)-9,9-dimethyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
(10R)-9,9-dimethyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene has a molecular weight of 286.30 g/mol, XLogP of 2.08, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-9,9-dimethyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is sourced from PubChem (CID 164854823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).