ethyl 6-chloro-4-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate

C14H11ClFIN2O2 — CID 23631002

IUPACethyl 6-chloro-4-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1Nc1ccc(I)cc1F
InChIInChI=1S/C14H11ClFIN2O2/c1-2-21-14(20)9-7-18-13(15)6-12(9)19-11-4-3-8(17)5-10(11)16/h3-7H,2H2,1H3,(H,18,19)
InChIKeyDHNNQFFUJSLMRN-UHFFFAOYSA-N
MW420.61 g/mol
LogP4.40
Rot. Bonds4

About ethyl 6-chloro-4-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate

ethyl 6-chloro-4-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate (PubChem CID 23631002) has the molecular formula C14H11ClFIN2O2 and a molecular weight of 420.61 g/mol. Its IUPAC name is ethyl 6-chloro-4-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate
PubChem CID23631002
Molecular FormulaC14H11ClFIN2O2
Molecular Weight420.61 g/mol
Exact Mass419.95
IUPAC Nameethyl 6-chloro-4-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1Nc1ccc(I)cc1F
InChIInChI=1S/C14H11ClFIN2O2/c1-2-21-14(20)9-7-18-13(15)6-12(9)19-11-4-3-8(17)5-10(11)16/h3-7H,2H2,1H3,(H,18,19)
InChIKeyDHNNQFFUJSLMRN-UHFFFAOYSA-N
XLogP4.40
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate (CID 23631002) is ethyl 6-chloro-4-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1Nc1ccc(I)cc1F.
What is the InChIKey of ethyl 6-chloro-4-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate?
The InChIKey is DHNNQFFUJSLMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFIN2O2/c1-2-21-14(20)9-7-18-13(15)6-12(9)19-11-4-3-8(17)5-10(11)16/h3-7H,2H2,1H3,(H,18,19).
What are the key properties of ethyl 6-chloro-4-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate?
ethyl 6-chloro-4-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate has a molecular weight of 420.61 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate is sourced from PubChem (CID 23631002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).