tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate

C15H19F2NO4 — CID 157021850

IUPACtert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate
SMILESCN(CCOc1cc(F)c(C=O)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19F2NO4/c1-15(2,3)22-14(20)18(4)5-6-21-13-8-11(16)10(9-19)7-12(13)17/h7-9H,5-6H2,1-4H3
InChIKeyZNBXJVSAWASPOQ-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate

tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate (PubChem CID 157021850) has the molecular formula C15H19F2NO4 and a molecular weight of 315.32 g/mol. Its IUPAC name is tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate
PubChem CID157021850
Molecular FormulaC15H19F2NO4
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Nametert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate
SMILESCN(CCOc1cc(F)c(C=O)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19F2NO4/c1-15(2,3)22-14(20)18(4)5-6-21-13-8-11(16)10(9-19)7-12(13)17/h7-9H,5-6H2,1-4H3
InChIKeyZNBXJVSAWASPOQ-UHFFFAOYSA-N
XLogP3.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]-N-methylcarbamate
CID 86627416
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-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate
CID 58108843
tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 67294198
tert-butyl N-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-N-methylcarbamate
CID 59334363
tert-butyl N-[3-(4-formylphenoxy)propyl]-N-methylcarbamate
CID 157022008
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
tert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate
CID 144847524
tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate
CID 123463013
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate (CID 157021850) is tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate is CN(CCOc1cc(F)c(C=O)cc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate?
The InChIKey is ZNBXJVSAWASPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(20)18(4)5-6-21-13-8-11(16)10(9-19)7-12(13)17/h7-9H,5-6H2,1-4H3.
What are the key properties of tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate?
tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate has a molecular weight of 315.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate is sourced from PubChem (CID 157021850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).