ethyl 6-(difluoromethyl)pyridine-3-carboxylate

C9H9F2NO2 — CID 102229147

IUPACethyl 6-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(F)F)nc1
InChIInChI=1S/C9H9F2NO2/c1-2-14-9(13)6-3-4-7(8(10)11)12-5-6/h3-5,8H,2H2,1H3
InChIKeyJJOBXSOHSFXYBD-UHFFFAOYSA-N
MW201.17 g/mol
LogP2.20
Rot. Bonds3

About ethyl 6-(difluoromethyl)pyridine-3-carboxylate

ethyl 6-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 102229147) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is ethyl 6-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(difluoromethyl)pyridine-3-carboxylate
PubChem CID102229147
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Nameethyl 6-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(F)F)nc1
InChIInChI=1S/C9H9F2NO2/c1-2-14-9(13)6-3-4-7(8(10)11)12-5-6/h3-5,8H,2H2,1H3
InChIKeyJJOBXSOHSFXYBD-UHFFFAOYSA-N
XLogP2.20
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 6-(difluoromethyl)pyridine-3-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

Methyl Nicotinate
CID 7151
Ethyl Nicotinate
CID 69188
Dipropyl isocinchomeronate
CID 8693
Benzyl Nicotinate
CID 7191
2-Butoxyethyl 3-pyridinecarboxylate
CID 14866
Nicametate
CID 71650
Nicotinate
CID 937
Hexyl nicotinate
CID 90202
Isopropyl nicotinate
CID 68379
Butyl nicotinate
CID 81353
5-(Methoxycarbonyl)pyridine-2-carboxylic acid
CID 314992
CID 117629482
CID 117629482

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(difluoromethyl)pyridine-3-carboxylate (CID 102229147) is ethyl 6-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(difluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(C(F)F)nc1.
What is the InChIKey of ethyl 6-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is JJOBXSOHSFXYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2/c1-2-14-9(13)6-3-4-7(8(10)11)12-5-6/h3-5,8H,2H2,1H3.
What are the key properties of ethyl 6-(difluoromethyl)pyridine-3-carboxylate?
ethyl 6-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 201.17 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 102229147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).