ethyl 2-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate

C13H13ClFNO2 — CID 81145682

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

About ethyl 2-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate

ethyl 2-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate (PubChem CID 81145682) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is ethyl 2-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate
PubChem CID81145682
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Nameethyl 2-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OCC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO2/c1-3-7-16-12(13(17)18-4-2)9-5-6-11(15)10(14)8-9/h1,5-6,8,12,16H,4,7H2,2H3
InChIKeyWLDHCZJNZDHBJM-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 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate
CID 63648457
ethyl 2-(2,4-dichlorophenyl)-2-(prop-2-ynylamino)acetate
CID 55063018
methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 62355526
ethyl 2-(3-chloro-4-fluorophenyl)-2-(cyclopropylamino)acetate
CID 81146015
ethyl 2-(3-chloro-4-fluorophenyl)-2-(cyclopentylamino)acetate
CID 81146254
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate
CID 62365998
ethyl 2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetate
CID 62121338
ethyl 2-(3-chloro-4-fluorophenyl)-2-(dimethylamino)acetate
CID 116914266
methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 65096642
methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 114453703
ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate
CID 51888823

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate?
The IUPAC name of ethyl 2-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate (CID 81145682) is ethyl 2-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate.
What is the SMILES notation for ethyl 2-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate?
The canonical SMILES for ethyl 2-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate is C#CCNC(C(=O)OCC)c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 2-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate?
The InChIKey is WLDHCZJNZDHBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2/c1-3-7-16-12(13(17)18-4-2)9-5-6-11(15)10(14)8-9/h1,5-6,8,12,16H,4,7H2,2H3.
What are the key properties of ethyl 2-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate?
ethyl 2-(3-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-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate is sourced from PubChem (CID 81145682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).