2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid

C10H9FINO2 — CID 130499303

IUPAC2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1cccc(F)c1I)C(=O)O
InChIInChI=1S/C10H9FINO2/c1-6(10(14)15)5-13-8-4-2-3-7(11)9(8)12/h2-4,13H,1,5H2,(H,14,15)
InChIKeyXMSUCACNHITCOZ-UHFFFAOYSA-N
MW321.09 g/mol
LogP2.48
Rot. Bonds4

About 2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid

2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid (PubChem CID 130499303) has the molecular formula C10H9FINO2 and a molecular weight of 321.09 g/mol. Its IUPAC name is 2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid
PubChem CID130499303
Molecular FormulaC10H9FINO2
Molecular Weight321.09 g/mol
Exact Mass320.97
IUPAC Name2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1cccc(F)c1I)C(=O)O
InChIInChI=1S/C10H9FINO2/c1-6(10(14)15)5-13-8-4-2-3-7(11)9(8)12/h2-4,13H,1,5H2,(H,14,15)
InChIKeyXMSUCACNHITCOZ-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.09
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid
CID 103238968
1-(3-fluoro-2-iodophenyl)-3-methylurea
CID 130164598
2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid
CID 103245520
2-(3-fluoro-2-iodoanilino)but-3-enoic acid
CID 130499305
2-[(3-fluoro-2-iodoanilino)methyl]pyridine-3-carboxylic acid
CID 114260572
(2S)-2-amino-N-(3-fluoro-2-iodophenyl)propanamide
CID 130498725
2-[[2-(3-fluorophenyl)propan-2-ylamino]methyl]prop-2-enoic acid
CID 166356641
N-(3-fluoro-2-iodophenyl)-3-(propan-2-ylamino)propanamide
CID 114259736
2-[(3-fluoro-2-iodoanilino)methyl]-6-methylphenol
CID 114258304
2-(4-chlorophenyl)-N-(3-fluoro-2-iodophenyl)acetamide
CID 113340918
3-ethyl-N-(3-fluoro-2-iodophenyl)-1-methylpyrazole-4-carboxamide
CID 114258712
2-fluoro-N-(2-methylidenebutyl)aniline
CID 66045449

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid (CID 130499303) is 2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid is C=C(CNc1cccc(F)c1I)C(=O)O.
What is the InChIKey of 2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid?
The InChIKey is XMSUCACNHITCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FINO2/c1-6(10(14)15)5-13-8-4-2-3-7(11)9(8)12/h2-4,13H,1,5H2,(H,14,15).
What are the key properties of 2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid?
2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid has a molecular weight of 321.09 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid is sourced from PubChem (CID 130499303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).