2-[(2-hydroxy-3,5-diiodobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C11H8F3I2NO4 — CID 79264834

IUPAC2-[(2-hydroxy-3,5-diiodobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)c1cc(I)cc(I)c1O
InChIInChI=1S/C11H8F3I2NO4/c12-11(13,14)4-17(3-8(18)19)10(21)6-1-5(15)2-7(16)9(6)20/h1-2,20H,3-4H2,(H,18,19)
InChIKeyKENPXDIWWNZBGP-UHFFFAOYSA-N
MW528.99 g/mol
LogP2.69
Rot. Bonds4

About 2-[(2-hydroxy-3,5-diiodobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2-hydroxy-3,5-diiodobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79264834) has the molecular formula C11H8F3I2NO4 and a molecular weight of 528.99 g/mol. Its IUPAC name is 2-[(2-hydroxy-3,5-diiodobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-3,5-diiodobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79264834
Molecular FormulaC11H8F3I2NO4
Molecular Weight528.99 g/mol
Exact Mass528.85
IUPAC Name2-[(2-hydroxy-3,5-diiodobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)c1cc(I)cc(I)c1O
InChIInChI=1S/C11H8F3I2NO4/c12-11(13,14)4-17(3-8(18)19)10(21)6-1-5(15)2-7(16)9(6)20/h1-2,20H,3-4H2,(H,18,19)
InChIKeyKENPXDIWWNZBGP-UHFFFAOYSA-N
XLogP2.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.99
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Salicyluric Acid
CID 10253
Diethylsalicylamide
CID 88006
L-Leucine, N-(2-hydroxybenzoyl)-
CID 3043781
Salicyluric-sulfate
CID 169501861
3-[(2-Hydroxybenzoyl)amino]propanoic acid
CID 222912
6-[(2-Hydroxybenzoyl)amino]hexanoic acid
CID 1770752
7-[(2-hydroxybenzoyl)amino]heptanoic Acid
CID 9903409
8-[(2-Hydroxy-5-iodobenzoyl)amino]octanoic acid
CID 10644963
L-Isoleucine, N-(2-hydroxybenzoyl)-
CID 3043780
L-Alanine, N-(2-hydroxybenzoyl)-
CID 5492884
(2S)-2-[(2-hydroxybenzoyl)amino]-2-phenylacetic acid
CID 30045838
4-fluoro-2-hydroxy-N,N-di(propan-2-yl)benzamide
CID 66552038

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3,5-diiodobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-hydroxy-3,5-diiodobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79264834) is 2-[(2-hydroxy-3,5-diiodobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-hydroxy-3,5-diiodobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-hydroxy-3,5-diiodobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)c1cc(I)cc(I)c1O.
What is the InChIKey of 2-[(2-hydroxy-3,5-diiodobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is KENPXDIWWNZBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3I2NO4/c12-11(13,14)4-17(3-8(18)19)10(21)6-1-5(15)2-7(16)9(6)20/h1-2,20H,3-4H2,(H,18,19).
What are the key properties of 2-[(2-hydroxy-3,5-diiodobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-hydroxy-3,5-diiodobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 528.99 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3,5-diiodobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79264834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).