ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate

C12H13FN2O2 — CID 112500750

IUPACethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate
SMILESCCOC(=O)CNC(C#N)c1ccc(F)cc1
InChIInChI=1S/C12H13FN2O2/c1-2-17-12(16)8-15-11(7-14)9-3-5-10(13)6-4-9/h3-6,11,15H,2,8H2,1H3
InChIKeyNNGFDTUFWOMWSQ-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.54
Rot. Bonds5

About ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate

ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate (PubChem CID 112500750) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate
PubChem CID112500750
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Nameethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate
SMILESCCOC(=O)CNC(C#N)c1ccc(F)cc1
InChIInChI=1S/C12H13FN2O2/c1-2-17-12(16)8-15-11(7-14)9-3-5-10(13)6-4-9/h3-6,11,15H,2,8H2,1H3
InChIKeyNNGFDTUFWOMWSQ-UHFFFAOYSA-N
XLogP1.54
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate
CID 91664091
ethyl 2-[1-(4-fluorophenyl)propylamino]acetate
CID 60811601
ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate
CID 112500735
ethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate
CID 112500791
2-(4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115180
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
N-[3-[[cyano-(4-fluorophenyl)methyl]amino]propyl]acetamide
CID 84817840
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
ethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]propanoate
CID 81348224

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate?
The IUPAC name of ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate (CID 112500750) is ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate?
The canonical SMILES for ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate is CCOC(=O)CNC(C#N)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate?
The InChIKey is NNGFDTUFWOMWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-2-17-12(16)8-15-11(7-14)9-3-5-10(13)6-4-9/h3-6,11,15H,2,8H2,1H3.
What are the key properties of ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate?
ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate has a molecular weight of 236.25 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate is sourced from PubChem (CID 112500750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).