4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid

C13H15F2NO5 — CID 171883626

IUPAC4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
SMILESCC(=O)NCCC(O)C(O)c1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C13H15F2NO5/c1-6(17)16-3-2-11(18)12(19)7-4-10(15)8(13(20)21)5-9(7)14/h4-5,11-12,18-19H,2-3H2,1H3,(H,16,17)(H,20,21)
InChIKeyAIBHBFHIELOTMI-UHFFFAOYSA-N
MW303.26 g/mol
LogP0.58
Rot. Bonds6

About 4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid

4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid (PubChem CID 171883626) has the molecular formula C13H15F2NO5 and a molecular weight of 303.26 g/mol. Its IUPAC name is 4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
PubChem CID171883626
Molecular FormulaC13H15F2NO5
Molecular Weight303.26 g/mol
Exact Mass303.09
IUPAC Name4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
SMILESCC(=O)NCCC(O)C(O)c1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C13H15F2NO5/c1-6(17)16-3-2-11(18)12(19)7-4-10(15)8(13(20)21)5-9(7)14/h4-5,11-12,18-19H,2-3H2,1H3,(H,16,17)(H,20,21)
InChIKeyAIBHBFHIELOTMI-UHFFFAOYSA-N
XLogP0.58
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170830635
4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171894377
N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883741
N-[4-(2,5-difluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882620
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170822511
4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
CID 170830634
N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882960
2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171883663
4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid
CID 171882637
5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid
CID 170830723
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone
CID 171890813
N-[2,3-dihydroxy-3-(2,4,5-trifluorophenyl)propyl]acetamide
CID 170829875

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid?
The IUPAC name of 4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid (CID 171883626) is 4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid?
The canonical SMILES for 4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid is CC(=O)NCCC(O)C(O)c1cc(F)c(C(=O)O)cc1F.
What is the InChIKey of 4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid?
The InChIKey is AIBHBFHIELOTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO5/c1-6(17)16-3-2-11(18)12(19)7-4-10(15)8(13(20)21)5-9(7)14/h4-5,11-12,18-19H,2-3H2,1H3,(H,16,17)(H,20,21).
What are the key properties of 4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid?
4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid has a molecular weight of 303.26 g/mol, XLogP of 0.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid is sourced from PubChem (CID 171883626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).