ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate

C9H7F4NO2 — CID 118704262

IUPACethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(F)c1C(F)(F)F
InChIInChI=1S/C9H7F4NO2/c1-2-16-8(15)5-3-4-14-7(10)6(5)9(11,12)13/h3-4H,2H2,1H3
InChIKeyJPMHBLFKVGPQNZ-UHFFFAOYSA-N
MW237.15 g/mol
LogP2.42
Rot. Bonds2

About ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate

ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 118704262) has the molecular formula C9H7F4NO2 and a molecular weight of 237.15 g/mol. Its IUPAC name is ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID118704262
Molecular FormulaC9H7F4NO2
Molecular Weight237.15 g/mol
Exact Mass237.04
IUPAC Nameethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(F)c1C(F)(F)F
InChIInChI=1S/C9H7F4NO2/c1-2-16-8(15)5-3-4-14-7(10)6(5)9(11,12)13/h3-4H,2H2,1H3
InChIKeyJPMHBLFKVGPQNZ-UHFFFAOYSA-N
XLogP2.42
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2-(trifluoromethyl)pyridine-4-carboxylate
CID 118704253
ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate
CID 134639084
ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate
CID 171030025
ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate
CID 134638565
ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133096663
ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate
CID 134640689
ethyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxylate
CID 154703458
ethyl 2-(difluoromethyl)-3-methylpyridine-4-carboxylate
CID 134683429
ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate
CID 171029836
ethyl 7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4777079
diethyl 2-bromopyridine-3,4-dicarboxylate
CID 163204042
diethyl 2-chloropyridine-3,4-dicarboxylate
CID 86639619

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate (CID 118704262) is ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate is CCOC(=O)c1ccnc(F)c1C(F)(F)F.
What is the InChIKey of ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is JPMHBLFKVGPQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4NO2/c1-2-16-8(15)5-3-4-14-7(10)6(5)9(11,12)13/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate?
ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 237.15 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 118704262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).