4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide

C13H15F2NO3 — CID 79891319

IUPAC4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCOc1c(F)cc(C=O)cc1F
InChIInChI=1S/C13H15F2NO3/c1-16(2)12(18)4-3-5-19-13-10(14)6-9(8-17)7-11(13)15/h6-8H,3-5H2,1-2H3
InChIKeyBHURCNUEYAZAEK-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.02
Rot. Bonds6

About 4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide

4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide (PubChem CID 79891319) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide
PubChem CID79891319
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCOc1c(F)cc(C=O)cc1F
InChIInChI=1S/C13H15F2NO3/c1-16(2)12(18)4-3-5-19-13-10(14)6-9(8-17)7-11(13)15/h6-8H,3-5H2,1-2H3
InChIKeyBHURCNUEYAZAEK-UHFFFAOYSA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-3,5-difluorobenzaldehyde
CID 79018256
4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde
CID 79892136
methyl 2-(2,6-difluoro-4-formylphenoxy)acetate
CID 79891826
3,5-difluoro-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103178174
4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N,N-dimethylbutanamide
CID 112613189
4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide
CID 104665290
2-(2-fluoro-4-formylphenoxy)-N,N-dimethylacetamide
CID 103850142
4-(2-amino-4,6-dimethylphenoxy)-N,N-dimethylbutanamide
CID 55037346
4-(3-bromo-4-fluorophenoxy)-N,N-dimethylbutanamide
CID 83232033
4-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N,N-dimethylbutanamide
CID 115962707
3-[4-formyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylpropanamide
CID 63320392
methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
CID 43378050

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide?
The IUPAC name of 4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide (CID 79891319) is 4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide.
What is the SMILES notation for 4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide?
The canonical SMILES for 4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide is CN(C)C(=O)CCCOc1c(F)cc(C=O)cc1F.
What is the InChIKey of 4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide?
The InChIKey is BHURCNUEYAZAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-16(2)12(18)4-3-5-19-13-10(14)6-9(8-17)7-11(13)15/h6-8H,3-5H2,1-2H3.
What are the key properties of 4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide?
4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide has a molecular weight of 271.26 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide is sourced from PubChem (CID 79891319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).