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

C10H8F2N2O2 — CID 133097606

IUPACethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(C(F)F)c1C#N
InChIInChI=1S/C10H8F2N2O2/c1-2-16-10(15)6-3-4-14-8(9(11)12)7(6)5-13/h3-4,9H,2H2,1H3
InChIKeyPNJAPQVLQMIOIK-UHFFFAOYSA-N
MW226.18 g/mol
LogP2.07
Rot. Bonds3

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

ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate (PubChem CID 133097606) has the molecular formula C10H8F2N2O2 and a molecular weight of 226.18 g/mol. Its IUPAC name is ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate
PubChem CID133097606
Molecular FormulaC10H8F2N2O2
Molecular Weight226.18 g/mol
Exact Mass226.06
IUPAC Nameethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(C(F)F)c1C#N
InChIInChI=1S/C10H8F2N2O2/c1-2-16-10(15)6-3-4-14-8(9(11)12)7(6)5-13/h3-4,9H,2H2,1H3
InChIKeyPNJAPQVLQMIOIK-UHFFFAOYSA-N
XLogP2.07
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(difluoromethyl)-3-methylpyridine-4-carboxylate
CID 134683429
ethyl 2-cyano-4-(difluoromethyl)-3-iodobenzoate
CID 134642291
ethyl 5-chloro-4-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 134674110
ethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 133107430
ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate
CID 134651181
ethyl 2-cyano-3-sulfanylpyridine-4-carboxylate
CID 130775364
ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate
CID 134643710
ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate
CID 134641722
ethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134651520
ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate
CID 134651506
ethyl 6-chloro-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 86618293
ethyl 5-bromo-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 134685207

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate (CID 133097606) is ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate is CCOC(=O)c1ccnc(C(F)F)c1C#N.
What is the InChIKey of ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate?
The InChIKey is PNJAPQVLQMIOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O2/c1-2-16-10(15)6-3-4-14-8(9(11)12)7(6)5-13/h3-4,9H,2H2,1H3.
What are the key properties of ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate?
ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate has a molecular weight of 226.18 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 133097606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).