tert-butyl 11-chloro-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate

C14H14ClF3N4O2 — CID 156539645

IUPACtert-butyl 11-chloro-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)(F)F)c2c1cnc1cc(Cl)nn21
InChIInChI=1S/C14H14ClF3N4O2/c1-13(2,3)24-12(23)21-6-7(14(16,17)18)11-8(21)5-19-10-4-9(15)20-22(10)11/h4-5,7H,6H2,1-3H3
InChIKeyUFPFPWBJJMRFBR-UHFFFAOYSA-N
MW362.74 g/mol
LogP3.78
Rot. Bonds

About tert-butyl 11-chloro-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate

tert-butyl 11-chloro-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate (PubChem CID 156539645) has the molecular formula C14H14ClF3N4O2 and a molecular weight of 362.74 g/mol. Its IUPAC name is tert-butyl 11-chloro-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-chloro-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate
PubChem CID156539645
Molecular FormulaC14H14ClF3N4O2
Molecular Weight362.74 g/mol
Exact Mass362.08
IUPAC Nametert-butyl 11-chloro-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)(F)F)c2c1cnc1cc(Cl)nn21
InChIInChI=1S/C14H14ClF3N4O2/c1-13(2,3)24-12(23)21-6-7(14(16,17)18)11-8(21)5-19-10-4-9(15)20-22(10)11/h4-5,7H,6H2,1-3H3
InChIKeyUFPFPWBJJMRFBR-UHFFFAOYSA-N
XLogP3.78
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-chloro-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate?
The IUPAC name of tert-butyl 11-chloro-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate (CID 156539645) is tert-butyl 11-chloro-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate.
What is the SMILES notation for tert-butyl 11-chloro-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate?
The canonical SMILES for tert-butyl 11-chloro-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate is CC(C)(C)OC(=O)N1CC(C(F)(F)F)c2c1cnc1cc(Cl)nn21.
What is the InChIKey of tert-butyl 11-chloro-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate?
The InChIKey is UFPFPWBJJMRFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O2/c1-13(2,3)24-12(23)21-6-7(14(16,17)18)11-8(21)5-19-10-4-9(15)20-22(10)11/h4-5,7H,6H2,1-3H3.
What are the key properties of tert-butyl 11-chloro-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate?
tert-butyl 11-chloro-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate has a molecular weight of 362.74 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-chloro-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate is sourced from PubChem (CID 156539645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).