tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate

C12H13F2NO3 — CID 84805526

IUPACtert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1c(F)cc(C=O)cc1F
InChIInChI=1S/C12H13F2NO3/c1-12(2,3)18-11(17)15-10-8(13)4-7(6-16)5-9(10)14/h4-6H,1-3H3,(H,15,17)
InChIKeyWGOOZUZADWQSIZ-UHFFFAOYSA-N
MW257.24 g/mol
LogP3.12
Rot. Bonds2

About tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate

tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate (PubChem CID 84805526) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate
PubChem CID84805526
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Nametert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1c(F)cc(C=O)cc1F
InChIInChI=1S/C12H13F2NO3/c1-12(2,3)18-11(17)15-10-8(13)4-7(6-16)5-9(10)14/h4-6H,1-3H3,(H,15,17)
InChIKeyWGOOZUZADWQSIZ-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'}

Analyze tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(4-formyl-2,6-dimethoxyphenyl)carbamate
CID 84812097
tert-butyl N-(3,6-difluoro-2-formylphenyl)carbamate
CID 118996744
tert-butyl N-(4-formyl-2-hydroxy-6-methoxyphenyl)carbamate
CID 84808060
tert-butyl N-(2,4,6-trifluoro-3-methylphenyl)carbamate
CID 138750883
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-(4-chloro-3-fluoro-5-formylphenyl)carbamate
CID 84810125
tert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate
CID 84808075
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
tert-butyl N-(4-fluoro-5-formyl-2-pyridinyl)carbamate
CID 142536295
tert-butyl N-(4-formyl-6-methoxy-2-pyridinyl)carbamate
CID 18506791
tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate
CID 84810121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate?
The IUPAC name of tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate (CID 84805526) is tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate is CC(C)(C)OC(=O)Nc1c(F)cc(C=O)cc1F.
What is the InChIKey of tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate?
The InChIKey is WGOOZUZADWQSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-12(2,3)18-11(17)15-10-8(13)4-7(6-16)5-9(10)14/h4-6H,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate?
tert-butyl N-(2,6-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-(2,6-difluoro-4-formylphenyl)carbamate is sourced from PubChem (CID 84805526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).