ethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate

C12H12ClFN2O2 — CID 112500791

IUPACethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate
SMILESCCOC(=O)CNC(C#N)c1c(F)cccc1Cl
InChIInChI=1S/C12H12ClFN2O2/c1-2-18-11(17)7-16-10(6-15)12-8(13)4-3-5-9(12)14/h3-5,10,16H,2,7H2,1H3
InChIKeyCHNSTCCJIASFHR-UHFFFAOYSA-N
MW270.69 g/mol
LogP2.20
Rot. Bonds5

About ethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate

ethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate (PubChem CID 112500791) has the molecular formula C12H12ClFN2O2 and a molecular weight of 270.69 g/mol. Its IUPAC name is ethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate
PubChem CID112500791
Molecular FormulaC12H12ClFN2O2
Molecular Weight270.69 g/mol
Exact Mass270.06
IUPAC Nameethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate
SMILESCCOC(=O)CNC(C#N)c1c(F)cccc1Cl
InChIInChI=1S/C12H12ClFN2O2/c1-2-18-11(17)7-16-10(6-15)12-8(13)4-3-5-9(12)14/h3-5,10,16H,2,7H2,1H3
InChIKeyCHNSTCCJIASFHR-UHFFFAOYSA-N
XLogP2.20
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.69
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate
CID 112500750
ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate
CID 112500735
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CID 64540330
2-(2-chloro-6-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 54887515
ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate
CID 91664091
ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate
CID 80502520
ethyl 2-(2-chloro-6-fluorophenyl)-2-(cyclopropylmethylamino)acetate
CID 54894456
ethyl 3-(2,6-dichlorophenyl)butanoate
CID 145081083
ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915
ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397211
2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile
CID 79412323
(2R)-2-amino-2-(2-chloro-6-fluorophenyl)acetonitrile
CID 28700571

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate (CID 112500791) is ethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate is CCOC(=O)CNC(C#N)c1c(F)cccc1Cl.
What is the InChIKey of ethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate?
The InChIKey is CHNSTCCJIASFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2/c1-2-18-11(17)7-16-10(6-15)12-8(13)4-3-5-9(12)14/h3-5,10,16H,2,7H2,1H3.
What are the key properties of ethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate?
ethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate has a molecular weight of 270.69 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate is sourced from PubChem (CID 112500791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).