ethyl 5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylate

C10H7F6NO3 — CID 134677568

IUPACethyl 5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)c(OC(F)(F)F)nc1F
InChIInChI=1S/C10H7F6NO3/c1-2-19-9(18)5-3-4(6(11)12)8(17-7(5)13)20-10(14,15)16/h3,6H,2H2,1H3
InChIKeyPCRZNUSFYKTVQN-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.23
Rot. Bonds4

About ethyl 5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylate

ethyl 5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134677568) has the molecular formula C10H7F6NO3 and a molecular weight of 303.16 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134677568
Molecular FormulaC10H7F6NO3
Molecular Weight303.16 g/mol
Exact Mass303.03
IUPAC Nameethyl 5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)c(OC(F)(F)F)nc1F
InChIInChI=1S/C10H7F6NO3/c1-2-19-9(18)5-3-4(6(11)12)8(17-7(5)13)20-10(14,15)16/h3,6H,2H2,1H3
InChIKeyPCRZNUSFYKTVQN-UHFFFAOYSA-N
XLogP3.23
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134662164
ethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate
CID 134677162
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660
ethyl 6-(aminomethyl)-4-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663608
ethyl 5-(aminomethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134660436
ethyl 6-fluoro-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134680125
ethyl 5-hydroxy-2-methyl-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665740
ethyl 2-methoxy-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134668367
ethyl 5-(difluoromethyl)-6-iodo-2-methoxypyridine-3-carboxylate
CID 133102129
ethyl 4-(difluoromethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660628
ethyl 4-(difluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134677344

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylate (CID 134677568) is ethyl 5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylate is CCOC(=O)c1cc(C(F)F)c(OC(F)(F)F)nc1F.
What is the InChIKey of ethyl 5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is PCRZNUSFYKTVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6NO3/c1-2-19-9(18)5-3-4(6(11)12)8(17-7(5)13)20-10(14,15)16/h3,6H,2H2,1H3.
What are the key properties of ethyl 5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylate?
ethyl 5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 303.16 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134677568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).