3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid

C10H8F5NO3 — CID 103260898

IUPAC3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid
SMILESO=C(O)CC(O)CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H8F5NO3/c11-5-6(12)8(14)10(9(15)7(5)13)16-2-3(17)1-4(18)19/h3,16-17H,1-2H2,(H,18,19)
InChIKeyYBWULIQPEYWLLX-UHFFFAOYSA-N
MW285.17 g/mol
LogP1.63
Rot. Bonds5

About 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid

3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid (PubChem CID 103260898) has the molecular formula C10H8F5NO3 and a molecular weight of 285.17 g/mol. Its IUPAC name is 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid
PubChem CID103260898
Molecular FormulaC10H8F5NO3
Molecular Weight285.17 g/mol
Exact Mass285.04
IUPAC Name3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid
SMILESO=C(O)CC(O)CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H8F5NO3/c11-5-6(12)8(14)10(9(15)7(5)13)16-2-3(17)1-4(18)19/h3,16-17H,1-2H2,(H,18,19)
InChIKeyYBWULIQPEYWLLX-UHFFFAOYSA-N
XLogP1.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate
CID 103260878
1-(2,3,4,5,6-pentafluoroanilino)butan-2-ol
CID 115564312
3-hydroxy-4-(3,4,5-trifluoroanilino)butanoic acid
CID 103249545
4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid
CID 103259284
3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid
CID 103232546
3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid
CID 115122881
(3S)-3-hydroxy-4-(propan-2-ylamino)butanoic acid
CID 134164837
methyl 2-methyl-3-(2,3,4,5,6-pentafluoroanilino)propanoate
CID 115564408
(3R)-4-(18F)fluoro-3-hydroxybutanoic acid
CID 172854074
4-[(5-chlorothiophen-2-yl)amino]-3-hydroxybutanoic acid
CID 115122846
3-hydroxy-4-[(1-methylcyclopropyl)amino]butanoic acid
CID 103264023
5-(2,6-dimethylanilino)-4-hydroxypentan-2-one
CID 175538746

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid?
The IUPAC name of 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid (CID 103260898) is 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid is O=C(O)CC(O)CNc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid?
The InChIKey is YBWULIQPEYWLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NO3/c11-5-6(12)8(14)10(9(15)7(5)13)16-2-3(17)1-4(18)19/h3,16-17H,1-2H2,(H,18,19).
What are the key properties of 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid?
3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid has a molecular weight of 285.17 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid is sourced from PubChem (CID 103260898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).