2-(3-fluoro-2-iodoanilino)but-3-enoic acid

C10H9FINO2 — CID 130499305

IUPAC2-(3-fluoro-2-iodoanilino)but-3-enoic acid
SMILESC=CC(Nc1cccc(F)c1I)C(=O)O
InChIInChI=1S/C10H9FINO2/c1-2-7(10(14)15)13-8-5-3-4-6(11)9(8)12/h2-5,7,13H,1H2,(H,14,15)
InChIKeyUVYZYRUAKVBAFO-UHFFFAOYSA-N
MW321.09 g/mol
LogP2.48
Rot. Bonds4

About 2-(3-fluoro-2-iodoanilino)but-3-enoic acid

2-(3-fluoro-2-iodoanilino)but-3-enoic acid (PubChem CID 130499305) has the molecular formula C10H9FINO2 and a molecular weight of 321.09 g/mol. Its IUPAC name is 2-(3-fluoro-2-iodoanilino)but-3-enoic acid.

Molecular Properties

Compound Name2-(3-fluoro-2-iodoanilino)but-3-enoic acid
PubChem CID130499305
Molecular FormulaC10H9FINO2
Molecular Weight321.09 g/mol
Exact Mass320.97
IUPAC Name2-(3-fluoro-2-iodoanilino)but-3-enoic acid
SMILESC=CC(Nc1cccc(F)c1I)C(=O)O
InChIInChI=1S/C10H9FINO2/c1-2-7(10(14)15)13-8-5-3-4-6(11)9(8)12/h2-5,7,13H,1H2,(H,14,15)
InChIKeyUVYZYRUAKVBAFO-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3-iodo-2-methylanilino)but-3-enoic acid
CID 127018831
2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid
CID 139606526
2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid
CID 130499303
1-(3-fluoro-2-iodophenyl)-3-methylurea
CID 130164598
(2S)-2-amino-N-(3-fluoro-2-iodophenyl)propanamide
CID 130498725
3-fluoro-2-iodo-N-pentan-2-ylaniline
CID 130498396
N-(3-fluoro-2-iodophenyl)pyrrolidine-1-carboxamide
CID 75433885
(3-fluoro-2-iodophenyl)thiourea
CID 130498613
N-(3-fluoro-2-iodophenyl)-3-(propan-2-ylamino)propanamide
CID 114259736
2-(4-chlorophenyl)-N-(3-fluoro-2-iodophenyl)acetamide
CID 113340918
3-fluoro-2-iodo-N-[1-(1-methylimidazol-2-yl)ethyl]aniline
CID 114258324
N-(3-fluoro-2-iodophenyl)-4-methoxybenzamide
CID 113340885

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-iodoanilino)but-3-enoic acid?
The IUPAC name of 2-(3-fluoro-2-iodoanilino)but-3-enoic acid (CID 130499305) is 2-(3-fluoro-2-iodoanilino)but-3-enoic acid.
What is the SMILES notation for 2-(3-fluoro-2-iodoanilino)but-3-enoic acid?
The canonical SMILES for 2-(3-fluoro-2-iodoanilino)but-3-enoic acid is C=CC(Nc1cccc(F)c1I)C(=O)O.
What is the InChIKey of 2-(3-fluoro-2-iodoanilino)but-3-enoic acid?
The InChIKey is UVYZYRUAKVBAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FINO2/c1-2-7(10(14)15)13-8-5-3-4-6(11)9(8)12/h2-5,7,13H,1H2,(H,14,15).
What are the key properties of 2-(3-fluoro-2-iodoanilino)but-3-enoic acid?
2-(3-fluoro-2-iodoanilino)but-3-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)but-3-enoic acid is sourced from PubChem (CID 130499305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).