tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate

C12H13ClFNO3 — CID 84810121

IUPACtert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C=O)c(F)cc1Cl
InChIInChI=1S/C12H13ClFNO3/c1-12(2,3)18-11(17)15-10-4-7(6-16)9(14)5-8(10)13/h4-6H,1-3H3,(H,15,17)
InChIKeyCHDBIYHLXKCKOW-UHFFFAOYSA-N
MW273.69 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate

tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate (PubChem CID 84810121) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate
PubChem CID84810121
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Nametert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C=O)c(F)cc1Cl
InChIInChI=1S/C12H13ClFNO3/c1-12(2,3)18-11(17)15-10-4-7(6-16)9(14)5-8(10)13/h4-6H,1-3H3,(H,15,17)
InChIKeyCHDBIYHLXKCKOW-UHFFFAOYSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
CID 130520747
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate
CID 143773952
tert-butyl N-(3-fluoro-5-formyl-2,4-dihydroxyphenyl)carbamate
CID 84809356
tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate
CID 84809357
tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
CID 84813438
tert-butyl N-(4-chloro-3-fluoro-5-formylphenyl)carbamate
CID 84810125
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate
CID 69110389
tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
tert-butyl N-(4-fluoro-5-formyl-2-pyridinyl)carbamate
CID 142536295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate?
The IUPAC name of tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate (CID 84810121) is tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate is CC(C)(C)OC(=O)Nc1cc(C=O)c(F)cc1Cl.
What is the InChIKey of tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate?
The InChIKey is CHDBIYHLXKCKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-12(2,3)18-11(17)15-10-4-7(6-16)9(14)5-8(10)13/h4-6H,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate?
tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate has a molecular weight of 273.69 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate is sourced from PubChem (CID 84810121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).