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

C14H14F3N3O3 — CID 22591504

IUPACtert-butyl N-(3-cyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate
SMILESCC(C)(C)OC(=O)N(NC(=O)C(F)(F)F)c1cccc(C#N)c1
InChIInChI=1S/C14H14F3N3O3/c1-13(2,3)23-12(22)20(19-11(21)14(15,16)17)10-6-4-5-9(7-10)8-18/h4-7H,1-3H3,(H,19,21)
InChIKeyOXLFMZFOYIQSRJ-UHFFFAOYSA-N
MW329.28 g/mol
LogP2.89
Rot. Bonds1

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

tert-butyl N-(3-cyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate (PubChem CID 22591504) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is tert-butyl N-(3-cyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-cyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate
PubChem CID22591504
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Nametert-butyl N-(3-cyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate
SMILESCC(C)(C)OC(=O)N(NC(=O)C(F)(F)F)c1cccc(C#N)c1
InChIInChI=1S/C14H14F3N3O3/c1-13(2,3)23-12(22)20(19-11(21)14(15,16)17)10-6-4-5-9(7-10)8-18/h4-7H,1-3H3,(H,19,21)
InChIKeyOXLFMZFOYIQSRJ-UHFFFAOYSA-N
XLogP2.89
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
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-[(2,2,2-trifluoroacetyl)amino]carbamate?
The IUPAC name of tert-butyl N-(3-cyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate (CID 22591504) is tert-butyl N-(3-cyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-(3-cyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate?
The canonical SMILES for tert-butyl N-(3-cyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate is CC(C)(C)OC(=O)N(NC(=O)C(F)(F)F)c1cccc(C#N)c1.
What is the InChIKey of tert-butyl N-(3-cyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate?
The InChIKey is OXLFMZFOYIQSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c1-13(2,3)23-12(22)20(19-11(21)14(15,16)17)10-6-4-5-9(7-10)8-18/h4-7H,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-(3-cyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate?
tert-butyl N-(3-cyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate has a molecular weight of 329.28 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-cyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate is sourced from PubChem (CID 22591504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).