4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid

C12H15F2NO3 — CID 81055654

IUPAC4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid
SMILESCCOCCN(C)c1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C12H15F2NO3/c1-3-18-5-4-15(2)11-9(13)6-8(12(16)17)7-10(11)14/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyNUHFZPKPJBPKIH-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.14
Rot. Bonds6

About 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid

4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid (PubChem CID 81055654) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid
PubChem CID81055654
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid
SMILESCCOCCN(C)c1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C12H15F2NO3/c1-3-18-5-4-15(2)11-9(13)6-8(12(16)17)7-10(11)14/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyNUHFZPKPJBPKIH-UHFFFAOYSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286576
4-(dimethylamino)-3,5-difluorobenzoic acid
CID 63078254
4-[2-ethoxyethyl(methyl)amino]quinazoline-7-carboxylic acid
CID 81055547
4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid
CID 69291127
4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid
CID 79888631
6-[[2-ethoxyethyl(methyl)amino]methyl]pyridine-3-carboxylic acid
CID 81057242
4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid
CID 63077205
4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid
CID 105415374
4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid
CID 79892068
5-bromo-2-[2-ethoxyethyl(methyl)amino]pyridine-3-carboxylic acid
CID 81055009
2-[bis(2-ethoxyethyl)amino]pyridine-4-carboxylic acid
CID 82960357
2-amino-5-[2-ethoxyethyl(methyl)amino]benzoic acid
CID 81061457

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid (CID 81055654) is 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid is CCOCCN(C)c1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid?
The InChIKey is NUHFZPKPJBPKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-3-18-5-4-15(2)11-9(13)6-8(12(16)17)7-10(11)14/h6-7H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid?
4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid has a molecular weight of 259.25 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid is sourced from PubChem (CID 81055654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).