4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid

C13H15F2NO4 — CID 82320137

IUPAC4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid
SMILESO=C(O)CCCN(CCC(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO4/c14-10-4-3-9(8-11(10)15)16(7-5-13(19)20)6-1-2-12(17)18/h3-4,8H,1-2,5-7H2,(H,17,18)(H,19,20)
InChIKeyRPEBKCHDZWPSML-UHFFFAOYSA-N
MW287.26 g/mol
LogP2.11
Rot. Bonds8

About 4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid

4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid (PubChem CID 82320137) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is 4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid.

Molecular Properties

Compound Name4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid
PubChem CID82320137
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid
SMILESO=C(O)CCCN(CCC(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO4/c14-10-4-3-9(8-11(10)15)16(7-5-13(19)20)6-1-2-12(17)18/h3-4,8H,1-2,5-7H2,(H,17,18)(H,19,20)
InChIKeyRPEBKCHDZWPSML-UHFFFAOYSA-N
XLogP2.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid
CID 82318455
3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid
CID 82317933
3-(N-acetyl-3,4-difluoroanilino)propanoic acid
CID 28764847
3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid
CID 82318103
4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid
CID 95532683
3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid
CID 82319968
4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60826122
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
4-[N-(2-aminoethyl)anilino]butanoic acid
CID 63654603
4-(4-chloro-N-methylanilino)butanoic acid
CID 19918557
3-[N-(3-aminopropyl)anilino]propanoic acid
CID 63654243
5-(3,4-difluoroanilino)pentanoic acid
CID 28972140

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid?
The IUPAC name of 4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid (CID 82320137) is 4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid.
What is the SMILES notation for 4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid?
The canonical SMILES for 4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid is O=C(O)CCCN(CCC(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of 4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid?
The InChIKey is RPEBKCHDZWPSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c14-10-4-3-9(8-11(10)15)16(7-5-13(19)20)6-1-2-12(17)18/h3-4,8H,1-2,5-7H2,(H,17,18)(H,19,20).
What are the key properties of 4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid?
4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid has a molecular weight of 287.26 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid is sourced from PubChem (CID 82320137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).