tert-butyl N-[1-[4-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate

C17H23F3N2O2 — CID 91239041

IUPACtert-butyl N-[1-[4-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate
SMILESCC/N=C(\c1ccc(C(C)NC(=O)OC(C)(C)C)cc1)C(F)(F)F
InChIInChI=1S/C17H23F3N2O2/c1-6-21-14(17(18,19)20)13-9-7-12(8-10-13)11(2)22-15(23)24-16(3,4)5/h7-11H,6H2,1-5H3,(H,22,23)/b21-14+
InChIKeyPDIYIQNVWCQVJA-KGENOOAVSA-N
MW344.38 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl N-[1-[4-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate

tert-butyl N-[1-[4-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate (PubChem CID 91239041) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate
PubChem CID91239041
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Nametert-butyl N-[1-[4-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate
SMILESCC/N=C(\c1ccc(C(C)NC(=O)OC(C)(C)C)cc1)C(F)(F)F
InChIInChI=1S/C17H23F3N2O2/c1-6-21-14(17(18,19)20)13-9-7-12(8-10-13)11(2)22-15(23)24-16(3,4)5/h7-11H,6H2,1-5H3,(H,22,23)/b21-14+
InChIKeyPDIYIQNVWCQVJA-KGENOOAVSA-N
XLogP4.64
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[4-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]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 3-((4-(trifluoromethyl)benzyl)amino)azetidine-1-carboxylate
CID 103645810
Carbamic acid, (1-phenylethyl)-, 1,1-dimethylethyl ester
CID 591298
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)ethyl]carbamate
CID 24688788
t-Butyl4-(2-amino-1-(4-(trifluoromethyl)phenyl)ethyl)piperazine carboxylate
CID 3816361
4-Boc-aminomethylbenzamidine
CID 4228091
tert-butyl N-[2-amino-2-(4-methylphenyl)ethyl]carbamate
CID 16244631
tert-butyl N-(4-amino-4-phenylbutyl)carbamate
CID 16795070
tert-butyl N-((4-(2-aminoethyl)phenyl)methyl)carbamate
CID 23301824
tert-butyl N-(2-amino-1-(3,4-difluorophenyl)ethyl)carbamate
CID 24689001
tert-butyl N-[2-amino-1-(4-fluorophenyl)ethyl]carbamate
CID 24689015
tert-butyl N-[(1S)-3-amino-1-phenylpropyl]carbamate
CID 26188507
Tert-butyl N-[(1R)-3-amino-1-phenylpropyl]carbamate
CID 26188509

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate (CID 91239041) is tert-butyl N-[1-[4-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate is CC/N=C(\c1ccc(C(C)NC(=O)OC(C)(C)C)cc1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-[4-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate?
The InChIKey is PDIYIQNVWCQVJA-KGENOOAVSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c1-6-21-14(17(18,19)20)13-9-7-12(8-10-13)11(2)22-15(23)24-16(3,4)5/h7-11H,6H2,1-5H3,(H,22,23)/b21-14+.
What are the key properties of tert-butyl N-[1-[4-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate?
tert-butyl N-[1-[4-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate has a molecular weight of 344.38 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 91239041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).