ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate

C12H13FN2O2 — CID 134652048

IUPACethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(CN)c1F
InChIInChI=1S/C12H13FN2O2/c1-2-17-11(16)5-8-3-4-9(6-14)10(7-15)12(8)13/h3-4H,2,5,7,15H2,1H3
InChIKeyJLEKLGUAMXHGHC-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.26
Rot. Bonds4

About ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate

ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate (PubChem CID 134652048) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate
PubChem CID134652048
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Nameethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(CN)c1F
InChIInChI=1S/C12H13FN2O2/c1-2-17-11(16)5-8-3-4-9(6-14)10(7-15)12(8)13/h3-4H,2,5,7,15H2,1H3
InChIKeyJLEKLGUAMXHGHC-UHFFFAOYSA-N
XLogP1.26
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210
ethyl 2-[3-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652163
ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate
CID 134654938
ethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate
CID 134653983
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652074
ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652353
ethyl 2-(4-cyano-3-fluoro-2-methoxyphenyl)acetate
CID 134654754
ethyl 2-(4-cyanonaphthalen-1-yl)acetate
CID 72942952
ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
CID 134652264
ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate
CID 134655657
ethyl 2-[2-bromo-4-cyano-3-(hydroxymethyl)phenyl]acetate
CID 134638788

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate (CID 134652048) is ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate is CCOC(=O)Cc1ccc(C#N)c(CN)c1F.
What is the InChIKey of ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate?
The InChIKey is JLEKLGUAMXHGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-2-17-11(16)5-8-3-4-9(6-14)10(7-15)12(8)13/h3-4H,2,5,7,15H2,1H3.
What are the key properties of ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate?
ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate has a molecular weight of 236.25 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate is sourced from PubChem (CID 134652048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).