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

C14H14F3N3O3 — CID 20754862

IUPACtert-butyl N-(3-isocyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate
SMILES[C-]#[N+]c1cccc(N(NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H14F3N3O3/c1-13(2,3)23-12(22)20(19-11(21)14(15,16)17)10-7-5-6-9(8-10)18-4/h5-8H,1-3H3,(H,19,21)
InChIKeyRKTXKNPFPHFDSD-UHFFFAOYSA-N
MW329.28 g/mol
LogP3.57
Rot. Bonds1

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

tert-butyl N-(3-isocyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate (PubChem CID 20754862) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is tert-butyl N-(3-isocyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-isocyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate
PubChem CID20754862
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Nametert-butyl N-(3-isocyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate
SMILES[C-]#[N+]c1cccc(N(NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H14F3N3O3/c1-13(2,3)23-12(22)20(19-11(21)14(15,16)17)10-7-5-6-9(8-10)18-4/h5-8H,1-3H3,(H,19,21)
InChIKeyRKTXKNPFPHFDSD-UHFFFAOYSA-N
XLogP3.57
TPSA63.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 22714972
CID 22714972
CID 10933172
CID 10933172
CID 11790890
CID 11790890
CID 11493580
CID 11493580
CID 9817030
CID 9817030
CID 11160087
CID 11160087
CID 11449691
CID 11449691
CID 10933706
CID 10933706
CID 20754866
CID 20754866
CID 22591504
CID 22591504
CID 44195392
CID 44195392
CID 58259791
CID 58259791

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-isocyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate?
The IUPAC name of tert-butyl N-(3-isocyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate (CID 20754862) is tert-butyl N-(3-isocyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-(3-isocyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate?
The canonical SMILES for tert-butyl N-(3-isocyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate is [C-]#[N+]c1cccc(N(NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(3-isocyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate?
The InChIKey is RKTXKNPFPHFDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c1-13(2,3)23-12(22)20(19-11(21)14(15,16)17)10-7-5-6-9(8-10)18-4/h5-8H,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-(3-isocyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate?
tert-butyl N-(3-isocyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate has a molecular weight of 329.28 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-isocyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate is sourced from PubChem (CID 20754862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).