ethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate

C13H14F2N2O2 — CID 107038183

IUPACethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate
SMILESCCOC(=O)C(C)NCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H14F2N2O2/c1-3-19-13(18)8(2)17-7-10-11(14)4-9(6-16)5-12(10)15/h4-5,8,17H,3,7H2,1-2H3
InChIKeyWRERUUZRSDRMKP-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.88
Rot. Bonds5

About ethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate

ethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate (PubChem CID 107038183) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is ethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate
PubChem CID107038183
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC Nameethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate
SMILESCCOC(=O)C(C)NCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H14F2N2O2/c1-3-19-13(18)8(2)17-7-10-11(14)4-9(6-16)5-12(10)15/h4-5,8,17H,3,7H2,1-2H3
InChIKeyWRERUUZRSDRMKP-UHFFFAOYSA-N
XLogP1.88
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyano-2,6-difluorophenyl)methylamino]-N-propylpropanamide
CID 107037878
3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide
CID 107038987
methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate
CID 107037890
ethyl 2-(2-bromo-4-cyanoanilino)propanoate
CID 82798391
4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile
CID 107038179
ethyl 2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 61498510
ethyl N-(5-cyano-3-fluoro-2-methylphenyl)carbamate
CID 61061573
ethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655187
3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107038679
2-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethoxy]acetamide
CID 106235036
4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
CID 107037851
3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
CID 106348887

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate?
The IUPAC name of ethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate (CID 107038183) is ethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate.
What is the SMILES notation for ethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate?
The canonical SMILES for ethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate is CCOC(=O)C(C)NCc1c(F)cc(C#N)cc1F.
What is the InChIKey of ethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate?
The InChIKey is WRERUUZRSDRMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c1-3-19-13(18)8(2)17-7-10-11(14)4-9(6-16)5-12(10)15/h4-5,8,17H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate?
ethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate has a molecular weight of 268.26 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate is sourced from PubChem (CID 107038183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).