ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate

C10H7BrF2N2O2 — CID 134677907

IUPACethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)cnc(C#N)c1Br
InChIInChI=1S/C10H7BrF2N2O2/c1-2-17-10(16)7-5(9(12)13)4-15-6(3-14)8(7)11/h4,9H,2H2,1H3
InChIKeyYKSBZODXGDOMRU-UHFFFAOYSA-N
MW305.08 g/mol
LogP2.83
Rot. Bonds3

About ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate

ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate (PubChem CID 134677907) has the molecular formula C10H7BrF2N2O2 and a molecular weight of 305.08 g/mol. Its IUPAC name is ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate
PubChem CID134677907
Molecular FormulaC10H7BrF2N2O2
Molecular Weight305.08 g/mol
Exact Mass303.97
IUPAC Nameethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)cnc(C#N)c1Br
InChIInChI=1S/C10H7BrF2N2O2/c1-2-17-10(16)7-5(9(12)13)4-15-6(3-14)8(7)11/h4,9H,2H2,1H3
InChIKeyYKSBZODXGDOMRU-UHFFFAOYSA-N
XLogP2.83
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.08
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-bromo-4-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 134677909
ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate
CID 134683196
ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 133107641
ethyl 2-bromo-5-(difluoromethyl)-3-methoxypyridine-4-carboxylate
CID 134685048
ethyl 6-cyano-4-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134662470
ethyl 6-cyano-5-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134685699
ethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 134678035
ethyl 5-chloro-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 134674108
ethyl 3-bromo-5-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134668069
ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134685855
ethyl 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 133107850
ethyl 2-cyano-5-methylpyridine-3-carboxylate
CID 117275747

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate (CID 134677907) is ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate is CCOC(=O)c1c(C(F)F)cnc(C#N)c1Br.
What is the InChIKey of ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate?
The InChIKey is YKSBZODXGDOMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2N2O2/c1-2-17-10(16)7-5(9(12)13)4-15-6(3-14)8(7)11/h4,9H,2H2,1H3.
What are the key properties of ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate?
ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate has a molecular weight of 305.08 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 134677907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).