tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate

C12H13F2NO3 — CID 84805525

IUPACtert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(F)c(C=O)cc1F
InChIInChI=1S/C12H13F2NO3/c1-12(2,3)18-11(17)15-10-5-8(13)7(6-16)4-9(10)14/h4-6H,1-3H3,(H,15,17)
InChIKeyLPYOFWKROZCTGF-UHFFFAOYSA-N
MW257.24 g/mol
LogP3.12
Rot. Bonds2

About tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate

tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate (PubChem CID 84805525) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
PubChem CID84805525
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Nametert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(F)c(C=O)cc1F
InChIInChI=1S/C12H13F2NO3/c1-12(2,3)18-11(17)15-10-5-8(13)7(6-16)4-9(10)14/h4-6H,1-3H3,(H,15,17)
InChIKeyLPYOFWKROZCTGF-UHFFFAOYSA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 53.12
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-chloro-4-fluoro-5-formylphenyl)carbamate
CID 84810121
tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate
CID 143773952
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
tert-butyl N-(4-fluoro-5-formyl-2-pyridinyl)carbamate
CID 142536295
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-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate
CID 84808638
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate
CID 177334338

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate?
The IUPAC name of tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate (CID 84805525) is tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate is CC(C)(C)OC(=O)Nc1cc(F)c(C=O)cc1F.
What is the InChIKey of tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate?
The InChIKey is LPYOFWKROZCTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-12(2,3)18-11(17)15-10-5-8(13)7(6-16)4-9(10)14/h4-6H,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate?
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate has a molecular weight of 257.24 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate is sourced from PubChem (CID 84805525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).