4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid

C12H15F2NO4 — CID 82349399

IUPAC4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid
SMILESO=C(O)CC(NCCO)C(O)c1cc(F)ccc1F
InChIInChI=1S/C12H15F2NO4/c13-7-1-2-9(14)8(5-7)12(19)10(6-11(17)18)15-3-4-16/h1-2,5,10,12,15-16,19H,3-4,6H2,(H,17,18)
InChIKeyQUDUDZLMTMTYOS-UHFFFAOYSA-N
MW275.25 g/mol
LogP0.42
Rot. Bonds7

About 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid

4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid (PubChem CID 82349399) has the molecular formula C12H15F2NO4 and a molecular weight of 275.25 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid
PubChem CID82349399
Molecular FormulaC12H15F2NO4
Molecular Weight275.25 g/mol
Exact Mass275.10
IUPAC Name4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid
SMILESO=C(O)CC(NCCO)C(O)c1cc(F)ccc1F
InChIInChI=1S/C12H15F2NO4/c13-7-1-2-9(14)8(5-7)12(19)10(6-11(17)18)15-3-4-16/h1-2,5,10,12,15-16,19H,3-4,6H2,(H,17,18)
InChIKeyQUDUDZLMTMTYOS-UHFFFAOYSA-N
XLogP0.42
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate
CID 82349423
4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid
CID 82349409
4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid
CID 82347220
N-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide
CID 140922985
4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid
CID 82347951
4-(cyclopropylamino)-5-(2,5-difluorophenyl)-5-hydroxypentanoic acid
CID 82349437
1-(2,5-difluorophenyl)butane-1,2,4-triol
CID 171871871
N-[4-(2,5-difluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882620
3-(2,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoic acid
CID 68691047
4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid
CID 82351032
4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid
CID 82349514
5-(2,5-difluorophenyl)-5-hydroxypentanoic acid
CID 43117843

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid?
The IUPAC name of 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid (CID 82349399) is 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid.
What is the SMILES notation for 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid?
The canonical SMILES for 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid is O=C(O)CC(NCCO)C(O)c1cc(F)ccc1F.
What is the InChIKey of 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid?
The InChIKey is QUDUDZLMTMTYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4/c13-7-1-2-9(14)8(5-7)12(19)10(6-11(17)18)15-3-4-16/h1-2,5,10,12,15-16,19H,3-4,6H2,(H,17,18).
What are the key properties of 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid?
4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid has a molecular weight of 275.25 g/mol, XLogP of 0.42, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid is sourced from PubChem (CID 82349399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).