tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate

C16H22F3N3O3 — CID 166148008

IUPACtert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate
SMILESCN(CCOc1ccc(C2(C(F)(F)F)NN2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22F3N3O3/c1-14(2,3)25-13(23)22(4)9-10-24-12-7-5-11(6-8-12)15(20-21-15)16(17,18)19/h5-8,20-21H,9-10H2,1-4H3
InChIKeyXULIPWKLXIQBEK-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.76
Rot. Bonds5

About tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate

tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate (PubChem CID 166148008) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate
PubChem CID166148008
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Nametert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate
SMILESCN(CCOc1ccc(C2(C(F)(F)F)NN2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22F3N3O3/c1-14(2,3)25-13(23)22(4)9-10-24-12-7-5-11(6-8-12)15(20-21-15)16(17,18)19/h5-8,20-21H,9-10H2,1-4H3
InChIKeyXULIPWKLXIQBEK-UHFFFAOYSA-N
XLogP2.76
TPSA82.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]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 N-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamate
CID 58790256
tert-butyl N-[2-[4-(chloromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 58870313
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
tert-butyl N-[2-(4-bromo-3-fluorophenoxy)ethyl]-N-methylcarbamate
CID 139317833
tert-butyl N-[3-(4-formylphenoxy)propyl]-N-methylcarbamate
CID 157022008
tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate
CID 167614379
tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 67294198
tert-butyl N-methyl-N-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamate
CID 11718487
tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate
CID 123463013
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
phenyl N-[2-(4-fluorophenoxy)ethyl]-N-methylcarbamate
CID 60676113
tert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate
CID 155247852

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate (CID 166148008) is tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate is CN(CCOc1ccc(C2(C(F)(F)F)NN2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate?
The InChIKey is XULIPWKLXIQBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-14(2,3)25-13(23)22(4)9-10-24-12-7-5-11(6-8-12)15(20-21-15)16(17,18)19/h5-8,20-21H,9-10H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate has a molecular weight of 361.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 166148008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).