N-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide

C13H17F2NO2 — CID 113219438

IUPACN-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide
SMILESCc1cc(C)cc(OCCN(C)C(=O)C(F)F)c1
InChIInChI=1S/C13H17F2NO2/c1-9-6-10(2)8-11(7-9)18-5-4-16(3)13(17)12(14)15/h6-8,12H,4-5H2,1-3H3
InChIKeyOESJSWBSXDZFKH-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.41
Rot. Bonds5

About N-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide

N-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide (PubChem CID 113219438) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide
PubChem CID113219438
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC NameN-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide
SMILESCc1cc(C)cc(OCCN(C)C(=O)C(F)F)c1
InChIInChI=1S/C13H17F2NO2/c1-9-6-10(2)8-11(7-9)18-5-4-16(3)13(17)12(14)15/h6-8,12H,4-5H2,1-3H3
InChIKeyOESJSWBSXDZFKH-UHFFFAOYSA-N
XLogP2.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(methylamino)propanamide
CID 62639499
2-acetamido-N-[2-(3,5-dimethylphenoxy)ethyl]-N,3-dimethylbutanamide
CID 18119674
2-amino-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide
CID 54869826
2-(azetidin-3-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylpropanamide
CID 116676227
3-amino-N-[2-(3,5-dimethylphenoxy)ethyl]-N,2,2-trimethylpropanamide
CID 81489998
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2H-triazole-4-carboxamide
CID 112732793
2-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-6-fluoro-N-methylbenzamide
CID 134044870
5-amino-N-[2-(3,5-dimethylphenoxy)ethyl]-N,4-dimethylpentanamide
CID 82013924
N-[2-(3,5-dimethylphenoxy)ethyl]-3-(dimethylsulfamoyl)-N,4,5-trimethylbenzamide
CID 26995438
3-cyano-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylbenzamide
CID 16567569
(2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100129
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylimidazole-1-carboxamide
CID 112723531

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide?
The IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide (CID 113219438) is N-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide?
The canonical SMILES for N-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide is Cc1cc(C)cc(OCCN(C)C(=O)C(F)F)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide?
The InChIKey is OESJSWBSXDZFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-9-6-10(2)8-11(7-9)18-5-4-16(3)13(17)12(14)15/h6-8,12H,4-5H2,1-3H3.
What are the key properties of N-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide?
N-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide has a molecular weight of 257.28 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide is sourced from PubChem (CID 113219438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).