4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid

C11H11F2NO4 — CID 79888631

IUPAC4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid
SMILESCN(C)C(=O)COc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C11H11F2NO4/c1-14(2)9(15)5-18-10-7(12)3-6(11(16)17)4-8(10)13/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyQYLZGPAZIONQFD-UHFFFAOYSA-N
MW259.21 g/mol
LogP1.13
Rot. Bonds4

About 4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid

4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid (PubChem CID 79888631) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid
PubChem CID79888631
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid
SMILESCN(C)C(=O)COc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C11H11F2NO4/c1-14(2)9(15)5-18-10-7(12)3-6(11(16)17)4-8(10)13/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyQYLZGPAZIONQFD-UHFFFAOYSA-N
XLogP1.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-N,N-dimethylacetamide
CID 79891359
3,5-difluoro-4-(3-fluoropropoxy)benzoic acid
CID 81105938
4-(dimethylamino)-3,5-difluorobenzoic acid
CID 63078254
3-chloro-4-ethoxy-5-fluorobenzoic acid
CID 46737656
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
3-[2-(dimethylamino)-2-oxoethoxy]benzoic acid
CID 16769869
3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60698832
4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid
CID 79892068
3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid
CID 114216632
4-[2-(cyclopentylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid
CID 79884320
4-acetyloxy-3,5-difluorobenzoic acid
CID 139998591
4-(1-carboxyethoxy)-3,5-difluorobenzoic acid
CID 79892067

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid (CID 79888631) is 4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid is CN(C)C(=O)COc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid?
The InChIKey is QYLZGPAZIONQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c1-14(2)9(15)5-18-10-7(12)3-6(11(16)17)4-8(10)13/h3-4H,5H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid?
4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid has a molecular weight of 259.21 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid is sourced from PubChem (CID 79888631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).