tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate

C13H14FN3O3 — CID 171840016

IUPACtert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc(C#N)cc1F
InChIInChI=1S/C13H14FN3O3/c1-13(2,3)20-12(19)17-16-11(18)9-5-4-8(7-15)6-10(9)14/h4-6H,1-3H3,(H,16,18)(H,17,19)
InChIKeyZCAHVPUXEQMXMB-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.87
Rot. Bonds1

About tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate

tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate (PubChem CID 171840016) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate
PubChem CID171840016
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Nametert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc(C#N)cc1F
InChIInChI=1S/C13H14FN3O3/c1-13(2,3)20-12(19)17-16-11(18)9-5-4-8(7-15)6-10(9)14/h4-6H,1-3H3,(H,16,18)(H,17,19)
InChIKeyZCAHVPUXEQMXMB-UHFFFAOYSA-N
XLogP1.87
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate
CID 26043246
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
tert-butyl N-[(4-fluoro-2-methoxybenzoyl)amino]carbamate
CID 177243692
4-cyano-2-fluorobenzoyl fluoride
CID 11469289
tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033
[4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate
CID 23881794
tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151445249
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate
CID 166606828
4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 7393089
tert-butyl 5-cyano-2-iodobenzoate
CID 57468510
tert-butyl N-[(2-methylbenzoyl)amino]carbamate
CID 2218283

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate (CID 171840016) is tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate is CC(C)(C)OC(=O)NNC(=O)c1ccc(C#N)cc1F.
What is the InChIKey of tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate?
The InChIKey is ZCAHVPUXEQMXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-13(2,3)20-12(19)17-16-11(18)9-5-4-8(7-15)6-10(9)14/h4-6H,1-3H3,(H,16,18)(H,17,19).
What are the key properties of tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate?
tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate has a molecular weight of 279.27 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate is sourced from PubChem (CID 171840016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).