ethyl 2-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate

C13H13ClFNO2 — CID 114064057

IUPACethyl 2-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OCC)c1ccc(F)cc1Cl
InChIInChI=1S/C13H13ClFNO2/c1-3-7-16-12(13(17)18-4-2)10-6-5-9(15)8-11(10)14/h1,5-6,8,12,16H,4,7H2,2H3
InChIKeyXDWLIQWZUYHUAO-UHFFFAOYSA-N
MW269.70 g/mol
LogP2.31
Rot. Bonds5

About ethyl 2-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate

ethyl 2-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate (PubChem CID 114064057) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is ethyl 2-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate
PubChem CID114064057
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Nameethyl 2-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OCC)c1ccc(F)cc1Cl
InChIInChI=1S/C13H13ClFNO2/c1-3-7-16-12(13(17)18-4-2)10-6-5-9(15)8-11(10)14/h1,5-6,8,12,16H,4,7H2,2H3
InChIKeyXDWLIQWZUYHUAO-UHFFFAOYSA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl [(3-chloropropyl)amino](phenyl)acetate
CID 3597264
Methyl 2-(2,5-difluorophenyl)-2-(methylamino)acetate hydrochloride
CID 47003282
2-(4-Chlorophenyl)-2-(methylamino)acetic acid
CID 10856486
Benzeneacetic acid, alpha-amino-2-chloro-, methyl ester, hydrochloride (1:1), (alphaS)-
CID 24887640
Methyl 2-amino-2-(4-chloro-3-fluorophenyl)acetate
CID 61650157
Methyl 2-amino-2-(2-chlorophenyl)acetate hydrochloride
CID 71779080
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 5176338
Methyl 2-(2,5-difluorophenyl)-2-(methylamino)acetate
CID 47003283
(3-Chloro-4-fluorophenyl)[(2-methoxyethyl)(methyl)amino]acetic acid
CID 72837870
(4-Chloro-3-fluorophenyl)[(2-methoxyethyl)(methyl)amino]acetic acid
CID 72838826
Methyl alpha-amino-2-chlorobenzeneacetate
CID 11571972
Ethyl (4-chlorophenyl)(piperazin-1-yl)acetate
CID 16227100

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate?
The IUPAC name of ethyl 2-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate (CID 114064057) is ethyl 2-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate.
What is the SMILES notation for ethyl 2-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate?
The canonical SMILES for ethyl 2-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate is C#CCNC(C(=O)OCC)c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 2-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate?
The InChIKey is XDWLIQWZUYHUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2/c1-3-7-16-12(13(17)18-4-2)10-6-5-9(15)8-11(10)14/h1,5-6,8,12,16H,4,7H2,2H3.
What are the key properties of ethyl 2-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate?
ethyl 2-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate has a molecular weight of 269.70 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate is sourced from PubChem (CID 114064057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).