tert-butyl 4-methyl-13-(trifluoromethyl)-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxylate

C16H19F3N4O2 — CID 156539968

IUPACtert-butyl 4-methyl-13-(trifluoromethyl)-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxylate
SMILESCc1cc2ncc3c(n2n1)C(C(F)(F)F)CCN3C(=O)OC(C)(C)C
InChIInChI=1S/C16H19F3N4O2/c1-9-7-12-20-8-11-13(23(12)21-9)10(16(17,18)19)5-6-22(11)14(24)25-15(2,3)4/h7-8,10H,5-6H2,1-4H3
InChIKeyASMCMBLVZLKYSC-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.83
Rot. Bonds

About tert-butyl 4-methyl-13-(trifluoromethyl)-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxylate

tert-butyl 4-methyl-13-(trifluoromethyl)-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxylate (PubChem CID 156539968) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is tert-butyl 4-methyl-13-(trifluoromethyl)-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-13-(trifluoromethyl)-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxylate
PubChem CID156539968
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Nametert-butyl 4-methyl-13-(trifluoromethyl)-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxylate
SMILESCc1cc2ncc3c(n2n1)C(C(F)(F)F)CCN3C(=O)OC(C)(C)C
InChIInChI=1S/C16H19F3N4O2/c1-9-7-12-20-8-11-13(23(12)21-9)10(16(17,18)19)5-6-22(11)14(24)25-15(2,3)4/h7-8,10H,5-6H2,1-4H3
InChIKeyASMCMBLVZLKYSC-UHFFFAOYSA-N
XLogP3.83
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-13-(trifluoromethyl)-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxylate?
The IUPAC name of tert-butyl 4-methyl-13-(trifluoromethyl)-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxylate (CID 156539968) is tert-butyl 4-methyl-13-(trifluoromethyl)-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-13-(trifluoromethyl)-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-13-(trifluoromethyl)-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxylate is Cc1cc2ncc3c(n2n1)C(C(F)(F)F)CCN3C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methyl-13-(trifluoromethyl)-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxylate?
The InChIKey is ASMCMBLVZLKYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-9-7-12-20-8-11-13(23(12)21-9)10(16(17,18)19)5-6-22(11)14(24)25-15(2,3)4/h7-8,10H,5-6H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-13-(trifluoromethyl)-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxylate?
tert-butyl 4-methyl-13-(trifluoromethyl)-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxylate has a molecular weight of 356.35 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-13-(trifluoromethyl)-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxylate is sourced from PubChem (CID 156539968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).