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

C17H18ClF3N4O2 — CID 156563365

IUPACtert-butyl 11-chloro-3-cyclopropyl-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(C2CC2)(C(F)(F)F)c2c1cnc1cc(Cl)nn21
InChIInChI=1S/C17H18ClF3N4O2/c1-15(2,3)27-14(26)24-8-16(9-4-5-9,17(19,20)21)13-10(24)7-22-12-6-11(18)23-25(12)13/h6-7,9H,4-5,8H2,1-3H3
InChIKeyWDAAMXMLTIKBEU-UHFFFAOYSA-N
MW402.80 g/mol
LogP4.35
Rot. Bonds1

About tert-butyl 11-chloro-3-cyclopropyl-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-cyclopropyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate (PubChem CID 156563365) has the molecular formula C17H18ClF3N4O2 and a molecular weight of 402.80 g/mol. Its IUPAC name is tert-butyl 11-chloro-3-cyclopropyl-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-cyclopropyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate
PubChem CID156563365
Molecular FormulaC17H18ClF3N4O2
Molecular Weight402.80 g/mol
Exact Mass402.11
IUPAC Nametert-butyl 11-chloro-3-cyclopropyl-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(C2CC2)(C(F)(F)F)c2c1cnc1cc(Cl)nn21
InChIInChI=1S/C17H18ClF3N4O2/c1-15(2,3)27-14(26)24-8-16(9-4-5-9,17(19,20)21)13-10(24)7-22-12-6-11(18)23-25(12)13/h6-7,9H,4-5,8H2,1-3H3
InChIKeyWDAAMXMLTIKBEU-UHFFFAOYSA-N
XLogP4.35
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-chloro-3-cyclopropyl-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-cyclopropyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate (CID 156563365) is tert-butyl 11-chloro-3-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C2CC2)(C(F)(F)F)c2c1cnc1cc(Cl)nn21.
What is the InChIKey of tert-butyl 11-chloro-3-cyclopropyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate?
The InChIKey is WDAAMXMLTIKBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2/c1-15(2,3)27-14(26)24-8-16(9-4-5-9,17(19,20)21)13-10(24)7-22-12-6-11(18)23-25(12)13/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 11-chloro-3-cyclopropyl-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-cyclopropyl-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 402.80 g/mol, XLogP of 4.35, 1 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-cyclopropyl-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 156563365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).