ethyl 2-(difluoromethyl)-6-iodo-5-(trifluoromethyl)pyridine-3-carboxylate

C10H7F5INO2 — CID 133100322

IUPACethyl 2-(difluoromethyl)-6-iodo-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)c(I)nc1C(F)F
InChIInChI=1S/C10H7F5INO2/c1-2-19-9(18)4-3-5(10(13,14)15)8(16)17-6(4)7(11)12/h3,7H,2H2,1H3
InChIKeyTYQZHIDJJYTXAA-UHFFFAOYSA-N
MW395.07 g/mol
LogP3.82
Rot. Bonds3

About ethyl 2-(difluoromethyl)-6-iodo-5-(trifluoromethyl)pyridine-3-carboxylate

ethyl 2-(difluoromethyl)-6-iodo-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 133100322) has the molecular formula C10H7F5INO2 and a molecular weight of 395.07 g/mol. Its IUPAC name is ethyl 2-(difluoromethyl)-6-iodo-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(difluoromethyl)-6-iodo-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID133100322
Molecular FormulaC10H7F5INO2
Molecular Weight395.07 g/mol
Exact Mass394.94
IUPAC Nameethyl 2-(difluoromethyl)-6-iodo-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)c(I)nc1C(F)F
InChIInChI=1S/C10H7F5INO2/c1-2-19-9(18)4-3-5(10(13,14)15)8(16)17-6(4)7(11)12/h3,7H,2H2,1H3
InChIKeyTYQZHIDJJYTXAA-UHFFFAOYSA-N
XLogP3.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.07
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(difluoromethyl)-6-iodo-5-methoxypyridine-3-carboxylate
CID 133101859
ethyl 6-(difluoromethyl)-5-fluoro-2-iodopyridine-3-carboxylate
CID 133106006
ethyl 3-amino-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134684036
ethyl 2-(difluoromethyl)-6-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
CID 133103926
ethyl 6-amino-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate
CID 134661763
ethyl 5-amino-2-(difluoromethyl)-6-methoxypyridine-3-carboxylate
CID 134683234
ethyl 6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 134658831
ethyl 2-(difluoromethyl)-5,6-dimethoxypyridine-3-carboxylate
CID 134677856
ethyl 6-chloro-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 86618293
ethyl 3-amino-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 134673697
ethyl 3-amino-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134673701
ethyl 5-iodo-2-(trifluoromethyl)benzoate
CID 129319225

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(difluoromethyl)-6-iodo-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(difluoromethyl)-6-iodo-5-(trifluoromethyl)pyridine-3-carboxylate (CID 133100322) is ethyl 2-(difluoromethyl)-6-iodo-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(difluoromethyl)-6-iodo-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(difluoromethyl)-6-iodo-5-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C(F)(F)F)c(I)nc1C(F)F.
What is the InChIKey of ethyl 2-(difluoromethyl)-6-iodo-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is TYQZHIDJJYTXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5INO2/c1-2-19-9(18)4-3-5(10(13,14)15)8(16)17-6(4)7(11)12/h3,7H,2H2,1H3.
What are the key properties of ethyl 2-(difluoromethyl)-6-iodo-5-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 2-(difluoromethyl)-6-iodo-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 395.07 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(difluoromethyl)-6-iodo-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 133100322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).