[4-(2-fluoro-4-iodoanilino)thiophen-3-yl]methyl formate

C12H9FINO2S — CID 174578232

IUPAC[4-(2-fluoro-4-iodoanilino)thiophen-3-yl]methyl formate
SMILESO=COCc1cscc1Nc1ccc(I)cc1F
InChIInChI=1S/C12H9FINO2S/c13-10-3-9(14)1-2-11(10)15-12-6-18-5-8(12)4-17-7-16/h1-3,5-7,15H,4H2
InChIKeyHGJSMSFOQVLDGH-UHFFFAOYSA-N
MW377.18 g/mol
LogP3.91
Rot. Bonds5

About [4-(2-fluoro-4-iodoanilino)thiophen-3-yl]methyl formate

[4-(2-fluoro-4-iodoanilino)thiophen-3-yl]methyl formate (PubChem CID 174578232) has the molecular formula C12H9FINO2S and a molecular weight of 377.18 g/mol. Its IUPAC name is [4-(2-fluoro-4-iodoanilino)thiophen-3-yl]methyl formate.

Molecular Properties

Compound Name[4-(2-fluoro-4-iodoanilino)thiophen-3-yl]methyl formate
PubChem CID174578232
Molecular FormulaC12H9FINO2S
Molecular Weight377.18 g/mol
Exact Mass376.94
IUPAC Name[4-(2-fluoro-4-iodoanilino)thiophen-3-yl]methyl formate
SMILESO=COCc1cscc1Nc1ccc(I)cc1F
InChIInChI=1S/C12H9FINO2S/c13-10-3-9(14)1-2-11(10)15-12-6-18-5-8(12)4-17-7-16/h1-3,5-7,15H,4H2
InChIKeyHGJSMSFOQVLDGH-UHFFFAOYSA-N
XLogP3.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-4-iodoanilino)thiophen-3-yl]methyl formate?
The IUPAC name of [4-(2-fluoro-4-iodoanilino)thiophen-3-yl]methyl formate (CID 174578232) is [4-(2-fluoro-4-iodoanilino)thiophen-3-yl]methyl formate.
What is the SMILES notation for [4-(2-fluoro-4-iodoanilino)thiophen-3-yl]methyl formate?
The canonical SMILES for [4-(2-fluoro-4-iodoanilino)thiophen-3-yl]methyl formate is O=COCc1cscc1Nc1ccc(I)cc1F.
What is the InChIKey of [4-(2-fluoro-4-iodoanilino)thiophen-3-yl]methyl formate?
The InChIKey is HGJSMSFOQVLDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FINO2S/c13-10-3-9(14)1-2-11(10)15-12-6-18-5-8(12)4-17-7-16/h1-3,5-7,15H,4H2.
What are the key properties of [4-(2-fluoro-4-iodoanilino)thiophen-3-yl]methyl formate?
[4-(2-fluoro-4-iodoanilino)thiophen-3-yl]methyl formate has a molecular weight of 377.18 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-4-iodoanilino)thiophen-3-yl]methyl formate is sourced from PubChem (CID 174578232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).