tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate

C13H15F3N2O3 — CID 11449558

IUPACtert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O3/c1-12(2,3)21-11(20)18-17-10(19)8-4-6-9(7-5-8)13(14,15)16/h4-7H,1-3H3,(H,17,19)(H,18,20)
InChIKeyOXCFIOICLTWCDH-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.87
Rot. Bonds1

About tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate

tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate (PubChem CID 11449558) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate
PubChem CID11449558
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Nametert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O3/c1-12(2,3)21-11(20)18-17-10(19)8-4-6-9(7-5-8)13(14,15)16/h4-7H,1-3H3,(H,17,19)(H,18,20)
InChIKeyOXCFIOICLTWCDH-UHFFFAOYSA-N
XLogP2.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate
CID 139291338
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
N'-tert-butyl-4-(trifluoromethyl)benzohydrazide
CID 141237629
tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate
CID 123502017
tert-butyl N-[(6-chloropyridine-3-carbonyl)amino]carbamate
CID 16654125
tert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate
CID 67765806
tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886993
tert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane
CID 145199288
methyl N-[(4-bromobenzoyl)amino]carbamate
CID 54790998
tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate
CID 146685470
tert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate
CID 175174344
tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate
CID 172557804

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate (CID 11449558) is tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate is CC(C)(C)OC(=O)NNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate?
The InChIKey is OXCFIOICLTWCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-12(2,3)21-11(20)18-17-10(19)8-4-6-9(7-5-8)13(14,15)16/h4-7H,1-3H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate?
tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate has a molecular weight of 304.27 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate is sourced from PubChem (CID 11449558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).