ethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate

C14H17ClFNO2 — CID 112550232

IUPACethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)Cc1cccc(F)c1Cl
InChIInChI=1S/C14H17ClFNO2/c1-3-8-17(10-13(18)19-4-2)9-11-6-5-7-12(16)14(11)15/h3,5-7H,1,4,8-10H2,2H3
InChIKeyLHELUANHMDKKEG-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.03
Rot. Bonds7

About ethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate

ethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate (PubChem CID 112550232) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate
PubChem CID112550232
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Nameethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)Cc1cccc(F)c1Cl
InChIInChI=1S/C14H17ClFNO2/c1-3-8-17(10-13(18)19-4-2)9-11-6-5-7-12(16)14(11)15/h3,5-7H,1,4,8-10H2,2H3
InChIKeyLHELUANHMDKKEG-UHFFFAOYSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate
CID 112550265
ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 78977896
ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 78942093
ethyl 2-[(4-bromo-2-chlorophenyl)methyl-prop-2-enylamino]acetate
CID 113228495
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
methyl 3-[[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]methyl]furan-2-carboxylate
CID 78977603
ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate
CID 114857982
ethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate
CID 78977546
ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate
CID 79047847
ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate
CID 78990097

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate (CID 112550232) is ethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)Cc1cccc(F)c1Cl.
What is the InChIKey of ethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate?
The InChIKey is LHELUANHMDKKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c1-3-8-17(10-13(18)19-4-2)9-11-6-5-7-12(16)14(11)15/h3,5-7H,1,4,8-10H2,2H3.
What are the key properties of ethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate?
ethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate has a molecular weight of 285.75 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate is sourced from PubChem (CID 112550232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).