tert-butyl N-(4-chloro-3-fluoro-2-formylphenyl)-N-ethylcarbamate

C14H17ClFNO3 — CID 175818191

IUPACtert-butyl N-(4-chloro-3-fluoro-2-formylphenyl)-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1ccc(Cl)c(F)c1C=O
InChIInChI=1S/C14H17ClFNO3/c1-5-17(13(19)20-14(2,3)4)11-7-6-10(15)12(16)9(11)8-18/h6-8H,5H2,1-4H3
InChIKeyLJAUORCUXOOHOK-UHFFFAOYSA-N
MW301.75 g/mol
LogP4.05
Rot. Bonds3

About tert-butyl N-(4-chloro-3-fluoro-2-formylphenyl)-N-ethylcarbamate

tert-butyl N-(4-chloro-3-fluoro-2-formylphenyl)-N-ethylcarbamate (PubChem CID 175818191) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is tert-butyl N-(4-chloro-3-fluoro-2-formylphenyl)-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chloro-3-fluoro-2-formylphenyl)-N-ethylcarbamate
PubChem CID175818191
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Nametert-butyl N-(4-chloro-3-fluoro-2-formylphenyl)-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1ccc(Cl)c(F)c1C=O
InChIInChI=1S/C14H17ClFNO3/c1-5-17(13(19)20-14(2,3)4)11-7-6-10(15)12(16)9(11)8-18/h6-8H,5H2,1-4H3
InChIKeyLJAUORCUXOOHOK-UHFFFAOYSA-N
XLogP4.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chloro-3-fluoro-2-formylphenyl)-N-ethylcarbamate?
The IUPAC name of tert-butyl N-(4-chloro-3-fluoro-2-formylphenyl)-N-ethylcarbamate (CID 175818191) is tert-butyl N-(4-chloro-3-fluoro-2-formylphenyl)-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-(4-chloro-3-fluoro-2-formylphenyl)-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-(4-chloro-3-fluoro-2-formylphenyl)-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1ccc(Cl)c(F)c1C=O.
What is the InChIKey of tert-butyl N-(4-chloro-3-fluoro-2-formylphenyl)-N-ethylcarbamate?
The InChIKey is LJAUORCUXOOHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-5-17(13(19)20-14(2,3)4)11-7-6-10(15)12(16)9(11)8-18/h6-8H,5H2,1-4H3.
What are the key properties of tert-butyl N-(4-chloro-3-fluoro-2-formylphenyl)-N-ethylcarbamate?
tert-butyl N-(4-chloro-3-fluoro-2-formylphenyl)-N-ethylcarbamate has a molecular weight of 301.75 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chloro-3-fluoro-2-formylphenyl)-N-ethylcarbamate is sourced from PubChem (CID 175818191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).