ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate

C11H11F2N3O2 — CID 134686539

IUPACethyl 4-(aminomethyl)-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CN)cc(C(F)F)nc1C#N
InChIInChI=1S/C11H11F2N3O2/c1-2-18-11(17)9-6(4-14)3-7(10(12)13)16-8(9)5-15/h3,10H,2,4,14H2,1H3
InChIKeyPKJSTESNRABWPM-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.53
Rot. Bonds4

About ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate

ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 134686539) has the molecular formula C11H11F2N3O2 and a molecular weight of 255.22 g/mol. Its IUPAC name is ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(aminomethyl)-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate
PubChem CID134686539
Molecular FormulaC11H11F2N3O2
Molecular Weight255.22 g/mol
Exact Mass255.08
IUPAC Nameethyl 4-(aminomethyl)-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CN)cc(C(F)F)nc1C#N
InChIInChI=1S/C11H11F2N3O2/c1-2-18-11(17)9-6(4-14)3-7(10(12)13)16-8(9)5-15/h3,10H,2,4,14H2,1H3
InChIKeyPKJSTESNRABWPM-UHFFFAOYSA-N
XLogP1.53
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-cyano-6-(difluoromethyl)-3-methyl-4-pyridinyl]acetate
CID 134684145
ethyl 3-chloro-2-cyano-6-(difluoromethyl)pyridine-4-carboxylate
CID 134674109
ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 133107641
ethyl 2-bromo-4-(bromomethyl)-6-(difluoromethyl)pyridine-3-carboxylate
CID 134662497
methyl 4-amino-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 130103675
ethyl 5-(aminomethyl)-3-cyano-6-(difluoromethyl)pyridine-2-carboxylate
CID 134686538
ethyl 6-cyano-5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 134685934
ethyl 4-chloro-3-cyano-6-(difluoromethyl)pyridine-2-carboxylate
CID 134685877
ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate
CID 133106905
methyl 4-chloro-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 130071382
ethyl 5-bromo-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 134685207
ethyl 2-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133084605

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate (CID 134686539) is ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1c(CN)cc(C(F)F)nc1C#N.
What is the InChIKey of ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is PKJSTESNRABWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O2/c1-2-18-11(17)9-6(4-14)3-7(10(12)13)16-8(9)5-15/h3,10H,2,4,14H2,1H3.
What are the key properties of ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate?
ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 255.22 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134686539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).