ethyl 4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate

C10H7F5INO3 — CID 134677344

IUPACethyl 4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)F)cc(OC(F)(F)F)nc1I
InChIInChI=1S/C10H7F5INO3/c1-2-19-9(18)6-4(7(11)12)3-5(17-8(6)16)20-10(13,14)15/h3,7H,2H2,1H3
InChIKeyIXJHCUJZEFSZDM-UHFFFAOYSA-N
MW411.06 g/mol
LogP3.70
Rot. Bonds4

About ethyl 4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate

ethyl 4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134677344) has the molecular formula C10H7F5INO3 and a molecular weight of 411.06 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134677344
Molecular FormulaC10H7F5INO3
Molecular Weight411.06 g/mol
Exact Mass410.94
IUPAC Nameethyl 4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)F)cc(OC(F)(F)F)nc1I
InChIInChI=1S/C10H7F5INO3/c1-2-19-9(18)6-4(7(11)12)3-5(17-8(6)16)20-10(13,14)15/h3,7H,2H2,1H3
InChIKeyIXJHCUJZEFSZDM-UHFFFAOYSA-N
XLogP3.70
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.06
LogP ≤ 53.70
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 4-(difluoromethyl)-2-iodo-6-methoxypyridine-3-carboxylate
CID 133102053
ethyl 4-(difluoromethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660628
ethyl 6-(aminomethyl)-4-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663608
ethyl 2-iodo-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 134679532
ethyl 2-(difluoromethyl)-4-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668484
ethyl 4-(difluoromethyl)-6-iodo-2-methylpyridine-3-carboxylate
CID 133101387
4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridin-3-ol
CID 118823942
4-(difluoromethyl)-3-fluoro-2-iodo-6-(trifluoromethoxy)pyridine
CID 118851432
4-(difluoromethyl)-2-iodo-3-methoxy-6-(trifluoromethoxy)pyridine
CID 118823728
ethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134676389
ethyl 2-chloro-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134673829
4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 118851687

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate (CID 134677344) is ethyl 4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate is CCOC(=O)c1c(C(F)F)cc(OC(F)(F)F)nc1I.
What is the InChIKey of ethyl 4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is IXJHCUJZEFSZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5INO3/c1-2-19-9(18)6-4(7(11)12)3-5(17-8(6)16)20-10(13,14)15/h3,7H,2H2,1H3.
What are the key properties of ethyl 4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate?
ethyl 4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 411.06 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134677344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).