tert-butyl N-aminocarbamate;tert-butyl N-amino-N-[4-(trifluoromethyl)phenyl]carbamate

C17H27F3N4O4 — CID 69151771

IUPACtert-butyl N-aminocarbamate;tert-butyl N-amino-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(N)c1ccc(C(F)(F)F)cc1.CC(C)(C)OC(=O)NN
InChIInChI=1S/C12H15F3N2O2.C5H12N2O2/c1-11(2,3)19-10(18)17(16)9-6-4-8(5-7-9)12(13,14)15;1-5(2,3)9-4(8)7-6/h4-7H,16H2,1-3H3;6H2,1-3H3,(H,7,8)
InChIKeyNSXOXASQRHNMBG-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.71
Rot. Bonds1

About tert-butyl N-aminocarbamate;tert-butyl N-amino-N-[4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-aminocarbamate;tert-butyl N-amino-N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 69151771) has the molecular formula C17H27F3N4O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is tert-butyl N-aminocarbamate;tert-butyl N-amino-N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-aminocarbamate;tert-butyl N-amino-N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID69151771
Molecular FormulaC17H27F3N4O4
Molecular Weight408.42 g/mol
Exact Mass408.20
IUPAC Nametert-butyl N-aminocarbamate;tert-butyl N-amino-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(N)c1ccc(C(F)(F)F)cc1.CC(C)(C)OC(=O)NN
InChIInChI=1S/C12H15F3N2O2.C5H12N2O2/c1-11(2,3)19-10(18)17(16)9-6-4-8(5-7-9)12(13,14)15;1-5(2,3)9-4(8)7-6/h4-7H,16H2,1-3H3;6H2,1-3H3,(H,7,8)
InChIKeyNSXOXASQRHNMBG-UHFFFAOYSA-N
XLogP3.71
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-aminocarbamate;tert-butyl N-amino-N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-aminocarbamate;tert-butyl N-amino-N-[4-(trifluoromethyl)phenyl]carbamate (CID 69151771) is tert-butyl N-aminocarbamate;tert-butyl N-amino-N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-aminocarbamate;tert-butyl N-amino-N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-aminocarbamate;tert-butyl N-amino-N-[4-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)N(N)c1ccc(C(F)(F)F)cc1.CC(C)(C)OC(=O)NN.
What is the InChIKey of tert-butyl N-aminocarbamate;tert-butyl N-amino-N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is NSXOXASQRHNMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2.C5H12N2O2/c1-11(2,3)19-10(18)17(16)9-6-4-8(5-7-9)12(13,14)15;1-5(2,3)9-4(8)7-6/h4-7H,16H2,1-3H3;6H2,1-3H3,(H,7,8).
What are the key properties of tert-butyl N-aminocarbamate;tert-butyl N-amino-N-[4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-aminocarbamate;tert-butyl N-amino-N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 408.42 g/mol, XLogP of 3.71, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-aminocarbamate;tert-butyl N-amino-N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 69151771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).