ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate

C15H17FN2O2 — CID 78977896

IUPACethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)Cc1cc(C#N)ccc1F
InChIInChI=1S/C15H17FN2O2/c1-3-7-18(11-15(19)20-4-2)10-13-8-12(9-17)5-6-14(13)16/h3,5-6,8H,1,4,7,10-11H2,2H3
InChIKeyZWQHIDLRZDEVKE-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.25
Rot. Bonds7

About ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate

ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate (PubChem CID 78977896) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate
PubChem CID78977896
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Nameethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)Cc1cc(C#N)ccc1F
InChIInChI=1S/C15H17FN2O2/c1-3-7-18(11-15(19)20-4-2)10-13-8-12(9-17)5-6-14(13)16/h3,5-6,8H,1,4,7,10-11H2,2H3
InChIKeyZWQHIDLRZDEVKE-UHFFFAOYSA-N
XLogP2.25
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2,5-difluorophenyl)methyl-prop-2-enylamino]acetate
CID 78977833
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 78942093
2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid
CID 79277564
4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile
CID 47038993
methyl 3-[[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]methyl]furan-2-carboxylate
CID 78977603
ethyl 2-[(4-bromo-2-chlorophenyl)methyl-prop-2-enylamino]acetate
CID 113228495
2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid
CID 175859507
ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate
CID 115539172
ethyl 2-[(5-methylfuran-2-yl)methyl-prop-2-enylamino]acetate
CID 115539193
ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate
CID 114857982
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate (CID 78977896) is ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)Cc1cc(C#N)ccc1F.
What is the InChIKey of ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate?
The InChIKey is ZWQHIDLRZDEVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-3-7-18(11-15(19)20-4-2)10-13-8-12(9-17)5-6-14(13)16/h3,5-6,8H,1,4,7,10-11H2,2H3.
What are the key properties of ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate?
ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate has a molecular weight of 276.31 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate is sourced from PubChem (CID 78977896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).