tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate

C16H16F3N3O3 — CID 146030264

IUPACtert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESC#Cc1cc(C(=O)N/C(N)=N/C(=O)OC(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O3/c1-5-9-6-10(8-11(7-9)16(17,18)19)12(23)21-13(20)22-14(24)25-15(2,3)4/h1,6-8H,2-4H3,(H3,20,21,22,23,24)
InChIKeySPAUGRBLXITTLL-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.67
Rot. Bonds1

About tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate

tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (PubChem CID 146030264) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
PubChem CID146030264
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Nametert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESC#Cc1cc(C(=O)N/C(N)=N/C(=O)OC(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O3/c1-5-9-6-10(8-11(7-9)16(17,18)19)12(23)21-13(20)22-14(24)25-15(2,3)4/h1,6-8H,2-4H3,(H3,20,21,22,23,24)
InChIKeySPAUGRBLXITTLL-UHFFFAOYSA-N
XLogP2.67
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (NE)-N-[amino-[[3-[2-[3-carbamoyl-4-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 146030486
3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide
CID 162340862
N-cyclopentyl-3-ethynyl-5-(trifluoromethyl)benzamide
CID 162340861
(2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate
CID 137380238
tert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 66560491
tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate
CID 123430572
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid
CID 22140273
N,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid
CID 16754020
tert-butyl N-[amino-[2-(2,4,6-trimethylphenoxy)propanoylamino]methylidene]carbamate
CID 159358280
3-hydroxy-N-methyl-5-(trifluoromethyl)benzamide
CID 67415645
tert-butyl N-[amino-[(6-diphenylphosphanylpyridine-2-carbonyl)amino]methylidene]carbamate
CID 86645781

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (CID 146030264) is tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is C#Cc1cc(C(=O)N/C(N)=N/C(=O)OC(C)(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The InChIKey is SPAUGRBLXITTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-5-9-6-10(8-11(7-9)16(17,18)19)12(23)21-13(20)22-14(24)25-15(2,3)4/h1,6-8H,2-4H3,(H3,20,21,22,23,24).
What are the key properties of tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate has a molecular weight of 355.32 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is sourced from PubChem (CID 146030264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).