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

C9H7F3INO2 — CID 133096652

IUPACethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C(F)(F)F)cc1I
InChIInChI=1S/C9H7F3INO2/c1-2-16-8(15)7-6(13)3-5(4-14-7)9(10,11)12/h3-4H,2H2,1H3
InChIKeyQYASQGGQJZTPET-UHFFFAOYSA-N
MW345.06 g/mol
LogP2.88
Rot. Bonds2

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

ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 133096652) has the molecular formula C9H7F3INO2 and a molecular weight of 345.06 g/mol. Its IUPAC name is ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID133096652
Molecular FormulaC9H7F3INO2
Molecular Weight345.06 g/mol
Exact Mass344.95
IUPAC Nameethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C(F)(F)F)cc1I
InChIInChI=1S/C9H7F3INO2/c1-2-16-8(15)7-6(13)3-5(4-14-7)9(10,11)12/h3-4H,2H2,1H3
InChIKeyQYASQGGQJZTPET-UHFFFAOYSA-N
XLogP2.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.06
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134664348
ethyl 3-(phosphanylamino)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134461260
ethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134461725
ethyl 5-bromo-3-iodopyridine-2-carboxylate
CID 133062271
ethyl 4-iodo-6-(trifluoromethyl)pyridazine-3-carboxylate
CID 118871954
ethyl 6-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylate
CID 2809345
ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096484
3-iodo-2-methyl-5-(trifluoromethyl)pyridine
CID 84715472
ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134678471
ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate
CID 136768831
ethyl 5-iodo-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylate
CID 135222439
ethyl 5-amino-3-fluoropyridine-2-carboxylate
CID 119005075

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate (CID 133096652) is ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1ncc(C(F)(F)F)cc1I.
What is the InChIKey of ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is QYASQGGQJZTPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3INO2/c1-2-16-8(15)7-6(13)3-5(4-14-7)9(10,11)12/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate?
ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 345.06 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 133096652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).