tert-butyl N-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-N-methylcarbamate

C21H25F3N2O4 — CID 59334363

IUPACtert-butyl N-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-N-methylcarbamate
SMILESCN(CCOc1ccc(F)c(F)c1COc1ccc(F)c(N)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H25F3N2O4/c1-21(2,3)30-20(27)26(4)9-10-28-18-8-7-16(23)19(24)14(18)12-29-13-5-6-15(22)17(25)11-13/h5-8,11H,9-10,12,25H2,1-4H3
InChIKeyFBZZBPNMLKKAFA-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.51
Rot. Bonds7

About tert-butyl N-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-N-methylcarbamate (PubChem CID 59334363) has the molecular formula C21H25F3N2O4 and a molecular weight of 426.44 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-N-methylcarbamate
PubChem CID59334363
Molecular FormulaC21H25F3N2O4
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Nametert-butyl N-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-N-methylcarbamate
SMILESCN(CCOc1ccc(F)c(F)c1COc1ccc(F)c(N)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H25F3N2O4/c1-21(2,3)30-20(27)26(4)9-10-28-18-8-7-16(23)19(24)14(18)12-29-13-5-6-15(22)17(25)11-13/h5-8,11H,9-10,12,25H2,1-4H3
InChIKeyFBZZBPNMLKKAFA-UHFFFAOYSA-N
XLogP4.51
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-1-methoxy-1-methylurea
CID 59334362
tert-butyl N-[2-(4-bromo-3-fluorophenoxy)ethyl]-N-methylcarbamate
CID 139317833
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate
CID 157021850
tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 67294198
tert-butyl N-[2-[4-(chloromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 58870313
3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 25099978
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]-N-methylcarbamate
CID 86627416
tert-butyl N-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamate
CID 58790256
tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate
CID 123463013
5-[(2-chloro-3-fluoro-6-methoxyphenyl)methoxy]-2-fluoroaniline
CID 58022245
tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate
CID 166148008

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-N-methylcarbamate (CID 59334363) is tert-butyl N-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-N-methylcarbamate is CN(CCOc1ccc(F)c(F)c1COc1ccc(F)c(N)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-N-methylcarbamate?
The InChIKey is FBZZBPNMLKKAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O4/c1-21(2,3)30-20(27)26(4)9-10-28-18-8-7-16(23)19(24)14(18)12-29-13-5-6-15(22)17(25)11-13/h5-8,11H,9-10,12,25H2,1-4H3.
What are the key properties of tert-butyl N-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-N-methylcarbamate has a molecular weight of 426.44 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 59334363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).