ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate

C12H12F2N2O3 — CID 134650203

IUPACethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1c(C#N)cc(CN)cc1OC(F)F
InChIInChI=1S/C12H12F2N2O3/c1-2-18-11(17)10-8(6-16)3-7(5-15)4-9(10)19-12(13)14/h3-4,12H,2,5,15H2,1H3
InChIKeyYVBCDMNDIJXYQX-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.80
Rot. Bonds5

About ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate

ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate (PubChem CID 134650203) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.24 g/mol. Its IUPAC name is ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate
PubChem CID134650203
Molecular FormulaC12H12F2N2O3
Molecular Weight270.24 g/mol
Exact Mass270.08
IUPAC Nameethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1c(C#N)cc(CN)cc1OC(F)F
InChIInChI=1S/C12H12F2N2O3/c1-2-18-11(17)10-8(6-16)3-7(5-15)4-9(10)19-12(13)14/h3-4,12H,2,5,15H2,1H3
InChIKeyYVBCDMNDIJXYQX-UHFFFAOYSA-N
XLogP1.80
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(aminomethyl)-3-cyano-2-(difluoromethyl)benzoate
CID 134650235
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458
ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate
CID 134651625
ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate
CID 134651672
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468
ethyl 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoate
CID 134650442
ethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617
ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate
CID 134650659
ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate
CID 134651607
ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
CID 134651719
ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652186
ethyl 5-(chloromethyl)-3-cyano-2-(difluoromethoxy)benzoate
CID 134651167

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate?
The IUPAC name of ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate (CID 134650203) is ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate.
What is the SMILES notation for ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate?
The canonical SMILES for ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate is CCOC(=O)c1c(C#N)cc(CN)cc1OC(F)F.
What is the InChIKey of ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate?
The InChIKey is YVBCDMNDIJXYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c1-2-18-11(17)10-8(6-16)3-7(5-15)4-9(10)19-12(13)14/h3-4,12H,2,5,15H2,1H3.
What are the key properties of ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate?
ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate has a molecular weight of 270.24 g/mol, XLogP of 1.80, 5 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-(difluoromethoxy)benzoate is sourced from PubChem (CID 134650203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).