ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate

C14H16FNO2 — CID 63648457

IUPACethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OCC)c1ccc(C)c(F)c1
InChIInChI=1S/C14H16FNO2/c1-4-8-16-13(14(17)18-5-2)11-7-6-10(3)12(15)9-11/h1,6-7,9,13,16H,5,8H2,2-3H3
InChIKeyDFKUNBYBLOESLO-UHFFFAOYSA-N
MW249.28 g/mol
LogP1.96
Rot. Bonds5

About ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate

ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate (PubChem CID 63648457) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate
PubChem CID63648457
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Nameethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OCC)c1ccc(C)c(F)c1
InChIInChI=1S/C14H16FNO2/c1-4-8-16-13(14(17)18-5-2)11-7-6-10(3)12(15)9-11/h1,6-7,9,13,16H,5,8H2,2-3H3
InChIKeyDFKUNBYBLOESLO-UHFFFAOYSA-N
XLogP1.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 51.96
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-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 81145682
methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 62355526
ethyl 2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetate
CID 62121338
methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 65096642
ethyl 2-(3,4-dimethylphenyl)-2-(propylamino)acetate
CID 60797038
ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate
CID 62365998
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
ethyl 2-(3-fluoro-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetate
CID 107690318
ethyl 2-(3-fluoro-4-methoxyphenyl)-2-(2-methoxyethylamino)acetate
CID 65096691
ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate
CID 51888823
2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62355300
ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate
CID 55147745

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate?
The IUPAC name of ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate (CID 63648457) is ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate.
What is the SMILES notation for ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate?
The canonical SMILES for ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate is C#CCNC(C(=O)OCC)c1ccc(C)c(F)c1.
What is the InChIKey of ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate?
The InChIKey is DFKUNBYBLOESLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-4-8-16-13(14(17)18-5-2)11-7-6-10(3)12(15)9-11/h1,6-7,9,13,16H,5,8H2,2-3H3.
What are the key properties of ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate?
ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate has a molecular weight of 249.28 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate is sourced from PubChem (CID 63648457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).