2-(2-amino-5-fluoro-4-iodo-N-methylanilino)acetic acid

C9H10FIN2O2 — CID 66101685

IUPAC2-(2-amino-5-fluoro-4-iodo-N-methylanilino)acetic acid
SMILESCN(CC(=O)O)c1cc(F)c(I)cc1N
InChIInChI=1S/C9H10FIN2O2/c1-13(4-9(14)15)8-2-5(10)6(11)3-7(8)12/h2-3H,4,12H2,1H3,(H,14,15)
InChIKeyKRGHCHYGYOJKNR-UHFFFAOYSA-N
MW324.09 g/mol
LogP1.53
Rot. Bonds3

About 2-(2-amino-5-fluoro-4-iodo-N-methylanilino)acetic acid

2-(2-amino-5-fluoro-4-iodo-N-methylanilino)acetic acid (PubChem CID 66101685) has the molecular formula C9H10FIN2O2 and a molecular weight of 324.09 g/mol. Its IUPAC name is 2-(2-amino-5-fluoro-4-iodo-N-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(2-amino-5-fluoro-4-iodo-N-methylanilino)acetic acid
PubChem CID66101685
Molecular FormulaC9H10FIN2O2
Molecular Weight324.09 g/mol
Exact Mass323.98
IUPAC Name2-(2-amino-5-fluoro-4-iodo-N-methylanilino)acetic acid
SMILESCN(CC(=O)O)c1cc(F)c(I)cc1N
InChIInChI=1S/C9H10FIN2O2/c1-13(4-9(14)15)8-2-5(10)6(11)3-7(8)12/h2-3H,4,12H2,1H3,(H,14,15)
InChIKeyKRGHCHYGYOJKNR-UHFFFAOYSA-N
XLogP1.53
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.09
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-fluoro-4-iodo-N-methylanilino)acetic acid?
The IUPAC name of 2-(2-amino-5-fluoro-4-iodo-N-methylanilino)acetic acid (CID 66101685) is 2-(2-amino-5-fluoro-4-iodo-N-methylanilino)acetic acid.
What is the SMILES notation for 2-(2-amino-5-fluoro-4-iodo-N-methylanilino)acetic acid?
The canonical SMILES for 2-(2-amino-5-fluoro-4-iodo-N-methylanilino)acetic acid is CN(CC(=O)O)c1cc(F)c(I)cc1N.
What is the InChIKey of 2-(2-amino-5-fluoro-4-iodo-N-methylanilino)acetic acid?
The InChIKey is KRGHCHYGYOJKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FIN2O2/c1-13(4-9(14)15)8-2-5(10)6(11)3-7(8)12/h2-3H,4,12H2,1H3,(H,14,15).
What are the key properties of 2-(2-amino-5-fluoro-4-iodo-N-methylanilino)acetic acid?
2-(2-amino-5-fluoro-4-iodo-N-methylanilino)acetic acid has a molecular weight of 324.09 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-fluoro-4-iodo-N-methylanilino)acetic acid is sourced from PubChem (CID 66101685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).