2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid

C11H10F3NO4 — CID 43469590

IUPAC2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cc(F)c(F)c(O)c1F)C(=O)O
InChIInChI=1S/C11H10F3NO4/c1-2-6(11(18)19)15-10(17)4-3-5(12)8(14)9(16)7(4)13/h3,6,16H,2H2,1H3,(H,15,17)(H,18,19)
InChIKeyUAHQSTUYNIZMEB-UHFFFAOYSA-N
MW277.20 g/mol
LogP1.40
Rot. Bonds4

About 2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid

2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid (PubChem CID 43469590) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is 2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
PubChem CID43469590
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cc(F)c(F)c(O)c1F)C(=O)O
InChIInChI=1S/C11H10F3NO4/c1-2-6(11(18)19)15-10(17)4-3-5(12)8(14)9(16)7(4)13/h3,6,16H,2H2,1H3,(H,15,17)(H,18,19)
InChIKeyUAHQSTUYNIZMEB-UHFFFAOYSA-N
XLogP1.40
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid
CID 107144807
2,4,5-trifluoro-3-hydroxy-N-(1-hydroxypentan-3-yl)benzamide
CID 104580624
(2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 103926890
2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide
CID 104580561
N-(1-aminopropan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 63731123
2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 80538589
2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid
CID 78910205
(2R)-3-hydroxy-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid
CID 80749154
(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121611
(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
CID 42255214
2-[(2-amino-5-chlorobenzoyl)amino]butanoic acid
CID 174472101
2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808760

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid?
The IUPAC name of 2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid (CID 43469590) is 2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid.
What is the SMILES notation for 2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid?
The canonical SMILES for 2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid is CCC(NC(=O)c1cc(F)c(F)c(O)c1F)C(=O)O.
What is the InChIKey of 2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid?
The InChIKey is UAHQSTUYNIZMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c1-2-6(11(18)19)15-10(17)4-3-5(12)8(14)9(16)7(4)13/h3,6,16H,2H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid?
2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid has a molecular weight of 277.20 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 43469590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).