ethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate

C9H7F4NO2 — CID 134677162

IUPACethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)c(F)nc1F
InChIInChI=1S/C9H7F4NO2/c1-2-16-9(15)5-3-4(6(10)11)7(12)14-8(5)13/h3,6H,2H2,1H3
InChIKeyOUUJVUFHKYYWCM-UHFFFAOYSA-N
MW237.15 g/mol
LogP2.47
Rot. Bonds3

About ethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate

ethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate (PubChem CID 134677162) has the molecular formula C9H7F4NO2 and a molecular weight of 237.15 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate
PubChem CID134677162
Molecular FormulaC9H7F4NO2
Molecular Weight237.15 g/mol
Exact Mass237.04
IUPAC Nameethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)c(F)nc1F
InChIInChI=1S/C9H7F4NO2/c1-2-16-9(15)5-3-4(6(10)11)7(12)14-8(5)13/h3,6H,2H2,1H3
InChIKeyOUUJVUFHKYYWCM-UHFFFAOYSA-N
XLogP2.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 52.47
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 5-(difluoromethyl)-2-fluoro-6-methoxypyridine-3-carboxylate
CID 133105613
ethyl 5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134677568
ethyl 3-bromo-5-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 134674901
ethyl 6-(aminomethyl)-5-(difluoromethyl)-2-methylpyridine-3-carboxylate
CID 133098479
ethyl 6-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate
CID 133105829
ethyl 5-(difluoromethyl)-6-iodo-2-methoxypyridine-3-carboxylate
CID 133102129
ethyl 6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134674225
ethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 134672008
ethyl 6-amino-5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 134664601
ethyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 133104522
ethyl 5-(chloromethyl)-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 133103819
ethyl 6-(bromomethyl)-3-(difluoromethyl)-5-fluoropyridine-2-carboxylate
CID 133104710

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate (CID 134677162) is ethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate is CCOC(=O)c1cc(C(F)F)c(F)nc1F.
What is the InChIKey of ethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate?
The InChIKey is OUUJVUFHKYYWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4NO2/c1-2-16-9(15)5-3-4(6(10)11)7(12)14-8(5)13/h3,6H,2H2,1H3.
What are the key properties of ethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate?
ethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate has a molecular weight of 237.15 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate is sourced from PubChem (CID 134677162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).