3-hydroxy-4-(3,4,5-trifluoroanilino)butanoic acid

C10H10F3NO3 — CID 103249545

IUPAC3-hydroxy-4-(3,4,5-trifluoroanilino)butanoic acid
SMILESO=C(O)CC(O)CNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H10F3NO3/c11-7-1-5(2-8(12)10(7)13)14-4-6(15)3-9(16)17/h1-2,6,14-15H,3-4H2,(H,16,17)
InChIKeyNQRSJRSEXKXLOI-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.35
Rot. Bonds5

About 3-hydroxy-4-(3,4,5-trifluoroanilino)butanoic acid

3-hydroxy-4-(3,4,5-trifluoroanilino)butanoic acid (PubChem CID 103249545) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is 3-hydroxy-4-(3,4,5-trifluoroanilino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(3,4,5-trifluoroanilino)butanoic acid
PubChem CID103249545
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name3-hydroxy-4-(3,4,5-trifluoroanilino)butanoic acid
SMILESO=C(O)CC(O)CNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H10F3NO3/c11-7-1-5(2-8(12)10(7)13)14-4-6(15)3-9(16)17/h1-2,6,14-15H,3-4H2,(H,16,17)
InChIKeyNQRSJRSEXKXLOI-UHFFFAOYSA-N
XLogP1.35
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid
CID 103260898
1-(diethylamino)-3-(3,4,5-trifluoroanilino)propan-2-ol
CID 62810463
3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid
CID 103232546
1-chloro-3-(3-chloro-4,5-difluoroanilino)propan-2-ol
CID 168637483
1-(2-fluorophenyl)-2-(3,4,5-trifluoroanilino)ethanol
CID 62810638
3,4,5-trifluoro-N-(2-methylpropyl)aniline
CID 62809579
1-(2,5-difluorophenyl)-2-(3,4,5-trifluoroanilino)ethanol
CID 62811175
1-(cyclopropylmethoxy)-3-(3,4,5-trifluoroanilino)propan-2-ol
CID 62810281
2-[(3,4-difluoroanilino)methyl]butanedioic acid
CID 115144524
1-(2,6-difluorophenyl)-2-(3,4,5-trifluoroanilino)ethanol
CID 62811525
ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate
CID 107575620
3-(3,4,5-trifluoroanilino)propanamide
CID 62810096

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(3,4,5-trifluoroanilino)butanoic acid?
The IUPAC name of 3-hydroxy-4-(3,4,5-trifluoroanilino)butanoic acid (CID 103249545) is 3-hydroxy-4-(3,4,5-trifluoroanilino)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(3,4,5-trifluoroanilino)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(3,4,5-trifluoroanilino)butanoic acid is O=C(O)CC(O)CNc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-hydroxy-4-(3,4,5-trifluoroanilino)butanoic acid?
The InChIKey is NQRSJRSEXKXLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c11-7-1-5(2-8(12)10(7)13)14-4-6(15)3-9(16)17/h1-2,6,14-15H,3-4H2,(H,16,17).
What are the key properties of 3-hydroxy-4-(3,4,5-trifluoroanilino)butanoic acid?
3-hydroxy-4-(3,4,5-trifluoroanilino)butanoic acid has a molecular weight of 249.19 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3,4,5-trifluoroanilino)butanoic acid is sourced from PubChem (CID 103249545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).