ethyl 2-(2-chloro-6-fluorophenyl)-2-(prop-2-ynylamino)acetate

C13H13ClFNO2 — CID 62367035

IUPACethyl 2-(2-chloro-6-fluorophenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OCC)c1c(F)cccc1Cl
InChIInChI=1S/C13H13ClFNO2/c1-3-8-16-12(13(17)18-4-2)11-9(14)6-5-7-10(11)15/h1,5-7,12,16H,4,8H2,2H3
InChIKeyXMKRRNXCKPRQRQ-UHFFFAOYSA-N
MW269.70 g/mol
LogP2.31
Rot. Bonds5

About ethyl 2-(2-chloro-6-fluorophenyl)-2-(prop-2-ynylamino)acetate

ethyl 2-(2-chloro-6-fluorophenyl)-2-(prop-2-ynylamino)acetate (PubChem CID 62367035) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is ethyl 2-(2-chloro-6-fluorophenyl)-2-(prop-2-ynylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-6-fluorophenyl)-2-(prop-2-ynylamino)acetate
PubChem CID62367035
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Nameethyl 2-(2-chloro-6-fluorophenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OCC)c1c(F)cccc1Cl
InChIInChI=1S/C13H13ClFNO2/c1-3-8-16-12(13(17)18-4-2)11-9(14)6-5-7-10(11)15/h1,5-7,12,16H,4,8H2,2H3
InChIKeyXMKRRNXCKPRQRQ-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-6-fluorophenyl)-2-(prop-2-ynylamino)acetate?
The IUPAC name of ethyl 2-(2-chloro-6-fluorophenyl)-2-(prop-2-ynylamino)acetate (CID 62367035) is ethyl 2-(2-chloro-6-fluorophenyl)-2-(prop-2-ynylamino)acetate.
What is the SMILES notation for ethyl 2-(2-chloro-6-fluorophenyl)-2-(prop-2-ynylamino)acetate?
The canonical SMILES for ethyl 2-(2-chloro-6-fluorophenyl)-2-(prop-2-ynylamino)acetate is C#CCNC(C(=O)OCC)c1c(F)cccc1Cl.
What is the InChIKey of ethyl 2-(2-chloro-6-fluorophenyl)-2-(prop-2-ynylamino)acetate?
The InChIKey is XMKRRNXCKPRQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2/c1-3-8-16-12(13(17)18-4-2)11-9(14)6-5-7-10(11)15/h1,5-7,12,16H,4,8H2,2H3.
What are the key properties of ethyl 2-(2-chloro-6-fluorophenyl)-2-(prop-2-ynylamino)acetate?
ethyl 2-(2-chloro-6-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-6-fluorophenyl)-2-(prop-2-ynylamino)acetate is sourced from PubChem (CID 62367035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).