ethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate

C10H7F2IN2O2 — CID 134684272

IUPACethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)c(C#N)c(I)n1
InChIInChI=1S/C10H7F2IN2O2/c1-2-17-10(16)7-3-5(8(11)12)6(4-14)9(13)15-7/h3,8H,2H2,1H3
InChIKeySHGSONQNRTVYTC-UHFFFAOYSA-N
MW352.08 g/mol
LogP2.67
Rot. Bonds3

About ethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate

ethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate (PubChem CID 134684272) has the molecular formula C10H7F2IN2O2 and a molecular weight of 352.08 g/mol. Its IUPAC name is ethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate
PubChem CID134684272
Molecular FormulaC10H7F2IN2O2
Molecular Weight352.08 g/mol
Exact Mass351.95
IUPAC Nameethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)c(C#N)c(I)n1
InChIInChI=1S/C10H7F2IN2O2/c1-2-17-10(16)7-3-5(8(11)12)6(4-14)9(13)15-7/h3,8H,2H2,1H3
InChIKeySHGSONQNRTVYTC-UHFFFAOYSA-N
XLogP2.67
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.08
LogP ≤ 52.67
H-Bond Donors ≤ 50
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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Related Compounds

ethyl 6-amino-5-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134664578
ethyl 5-cyano-4-(difluoromethyl)-6-methoxypyridine-2-carboxylate
CID 134685121
ethyl 4-(difluoromethyl)-5,6-diiodopyridine-2-carboxylate
CID 134671919
ethyl 4-cyano-5-(difluoromethyl)-6-iodopyridine-2-carboxylate
CID 134661200
ethyl 4-(difluoromethyl)-5-iodo-6-methoxypyridine-2-carboxylate
CID 133102147
ethyl 6-chloro-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134674106
ethyl 6-cyano-5-(difluoromethyl)-4-iodopyridine-2-carboxylate
CID 134684998
ethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 133106560
ethyl 5-cyano-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133106979
ethyl 2-cyano-4-(difluoromethyl)-3-iodobenzoate
CID 134642291
ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate
CID 134641722
ethyl 2-[4-cyano-3-(difluoromethyl)-5-iodophenyl]acetate
CID 134653725

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate?
The IUPAC name of ethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate (CID 134684272) is ethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate is CCOC(=O)c1cc(C(F)F)c(C#N)c(I)n1.
What is the InChIKey of ethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate?
The InChIKey is SHGSONQNRTVYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2IN2O2/c1-2-17-10(16)7-3-5(8(11)12)6(4-14)9(13)15-7/h3,8H,2H2,1H3.
What are the key properties of ethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate?
ethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate has a molecular weight of 352.08 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate is sourced from PubChem (CID 134684272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).