ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate

C13H14F2N2O3 — CID 134652186

IUPACethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(CN)c(C#N)cc1OC(F)F
InChIInChI=1S/C13H14F2N2O3/c1-2-19-12(18)5-8-3-9(6-16)10(7-17)4-11(8)20-13(14)15/h3-4,13H,2,5-6,16H2,1H3
InChIKeyBPUYOQVTSLLCFD-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.72
Rot. Bonds6

About ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate

ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate (PubChem CID 134652186) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
PubChem CID134652186
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Nameethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(CN)c(C#N)cc1OC(F)F
InChIInChI=1S/C13H14F2N2O3/c1-2-19-12(18)5-8-3-9(6-16)10(7-17)4-11(8)20-13(14)15/h3-4,13H,2,5-6,16H2,1H3
InChIKeyBPUYOQVTSLLCFD-UHFFFAOYSA-N
XLogP1.72
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-cyano-5-(difluoromethoxy)-4-ethylphenyl]acetate
CID 134614974
ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate
CID 134640416
ethyl 2-[4-cyano-2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653757
ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
CID 134652264
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653797
ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653787
ethyl 2-[3-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652163
5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid
CID 134651854
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate
CID 134653807
ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654912
ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate
CID 134652320
ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate
CID 134653089

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate (CID 134652186) is ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate is CCOC(=O)Cc1cc(CN)c(C#N)cc1OC(F)F.
What is the InChIKey of ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate?
The InChIKey is BPUYOQVTSLLCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-2-19-12(18)5-8-3-9(6-16)10(7-17)4-11(8)20-13(14)15/h3-4,13H,2,5-6,16H2,1H3.
What are the key properties of ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate?
ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate has a molecular weight of 284.26 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134652186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).