tert-butyl N-[2-[[(methylideneamino)-(2,2,2-trifluoroethoxy)methylidene]amino]-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate

C15H23F6N5O3 — CID 134191816

IUPACtert-butyl N-[2-[[(methylideneamino)-(2,2,2-trifluoroethoxy)methylidene]amino]-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate
SMILESC=N/C(=N\CC(NC(=O)OC(C)(C)C)N(C)/C(=N/C)C(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C15H23F6N5O3/c1-13(2,3)29-12(27)25-9(26(6)10(22-4)15(19,20)21)7-24-11(23-5)28-8-14(16,17)18/h9H,5,7-8H2,1-4,6H3,(H,25,27)/b22-10+,24-11+
InChIKeyJIRCIWAPPSYIQE-DROBAZEWSA-N
MW435.37 g/mol
LogP3.00
Rot. Bonds5

About tert-butyl N-[2-[[(methylideneamino)-(2,2,2-trifluoroethoxy)methylidene]amino]-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[(methylideneamino)-(2,2,2-trifluoroethoxy)methylidene]amino]-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate (PubChem CID 134191816) has the molecular formula C15H23F6N5O3 and a molecular weight of 435.37 g/mol. Its IUPAC name is tert-butyl N-[2-[[(methylideneamino)-(2,2,2-trifluoroethoxy)methylidene]amino]-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(methylideneamino)-(2,2,2-trifluoroethoxy)methylidene]amino]-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate
PubChem CID134191816
Molecular FormulaC15H23F6N5O3
Molecular Weight435.37 g/mol
Exact Mass435.17
IUPAC Nametert-butyl N-[2-[[(methylideneamino)-(2,2,2-trifluoroethoxy)methylidene]amino]-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate
SMILESC=N/C(=N\CC(NC(=O)OC(C)(C)C)N(C)/C(=N/C)C(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C15H23F6N5O3/c1-13(2,3)29-12(27)25-9(26(6)10(22-4)15(19,20)21)7-24-11(23-5)28-8-14(16,17)18/h9H,5,7-8H2,1-4,6H3,(H,25,27)/b22-10+,24-11+
InChIKeyJIRCIWAPPSYIQE-DROBAZEWSA-N
XLogP3.00
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(methylideneamino)-(2,2,2-trifluoroethoxy)methylidene]amino]-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(methylideneamino)-(2,2,2-trifluoroethoxy)methylidene]amino]-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate (CID 134191816) is tert-butyl N-[2-[[(methylideneamino)-(2,2,2-trifluoroethoxy)methylidene]amino]-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(methylideneamino)-(2,2,2-trifluoroethoxy)methylidene]amino]-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(methylideneamino)-(2,2,2-trifluoroethoxy)methylidene]amino]-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate is C=N/C(=N\CC(NC(=O)OC(C)(C)C)N(C)/C(=N/C)C(F)(F)F)OCC(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[[(methylideneamino)-(2,2,2-trifluoroethoxy)methylidene]amino]-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate?
The InChIKey is JIRCIWAPPSYIQE-DROBAZEWSA-N. The full InChI is InChI=1S/C15H23F6N5O3/c1-13(2,3)29-12(27)25-9(26(6)10(22-4)15(19,20)21)7-24-11(23-5)28-8-14(16,17)18/h9H,5,7-8H2,1-4,6H3,(H,25,27)/b22-10+,24-11+.
What are the key properties of tert-butyl N-[2-[[(methylideneamino)-(2,2,2-trifluoroethoxy)methylidene]amino]-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(methylideneamino)-(2,2,2-trifluoroethoxy)methylidene]amino]-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate has a molecular weight of 435.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(methylideneamino)-(2,2,2-trifluoroethoxy)methylidene]amino]-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 134191816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).