tert-butyl N-(3-cyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate

C17H20F3N3O3 — CID 22591513

IUPACtert-butyl N-(3-cyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate
SMILESCCCN(C(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)c1cccc(C#N)c1
InChIInChI=1S/C17H20F3N3O3/c1-5-9-22(14(24)17(18,19)20)23(15(25)26-16(2,3)4)13-8-6-7-12(10-13)11-21/h6-8,10H,5,9H2,1-4H3
InChIKeyHGJXNOQRORGYGQ-UHFFFAOYSA-N
MW371.36 g/mol
LogP4.02
Rot. Bonds3

About tert-butyl N-(3-cyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate

tert-butyl N-(3-cyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate (PubChem CID 22591513) has the molecular formula C17H20F3N3O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is tert-butyl N-(3-cyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-cyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate
PubChem CID22591513
Molecular FormulaC17H20F3N3O3
Molecular Weight371.36 g/mol
Exact Mass371.15
IUPAC Nametert-butyl N-(3-cyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate
SMILESCCCN(C(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)c1cccc(C#N)c1
InChIInChI=1S/C17H20F3N3O3/c1-5-9-22(14(24)17(18,19)20)23(15(25)26-16(2,3)4)13-8-6-7-12(10-13)11-21/h6-8,10H,5,9H2,1-4H3
InChIKeyHGJXNOQRORGYGQ-UHFFFAOYSA-N
XLogP4.02
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(3-cyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate?
The IUPAC name of tert-butyl N-(3-cyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate (CID 22591513) is tert-butyl N-(3-cyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-(3-cyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate?
The canonical SMILES for tert-butyl N-(3-cyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate is CCCN(C(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)c1cccc(C#N)c1.
What is the InChIKey of tert-butyl N-(3-cyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate?
The InChIKey is HGJXNOQRORGYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3/c1-5-9-22(14(24)17(18,19)20)23(15(25)26-16(2,3)4)13-8-6-7-12(10-13)11-21/h6-8,10H,5,9H2,1-4H3.
What are the key properties of tert-butyl N-(3-cyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate?
tert-butyl N-(3-cyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate has a molecular weight of 371.36 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-cyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate is sourced from PubChem (CID 22591513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).