methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate

C12H11F2NO2 — CID 62355526

IUPACmethyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OC)c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2NO2/c1-3-6-15-11(12(16)17-2)8-4-5-9(13)10(14)7-8/h1,4-5,7,11,15H,6H2,2H3
InChIKeyWCFWBHDYXWPJCD-UHFFFAOYSA-N
MW239.22 g/mol
LogP1.40
Rot. Bonds4

About methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate

methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate (PubChem CID 62355526) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate
PubChem CID62355526
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Namemethyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OC)c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2NO2/c1-3-6-15-11(12(16)17-2)8-4-5-9(13)10(14)7-8/h1,4-5,7,11,15H,6H2,2H3
InChIKeyWCFWBHDYXWPJCD-UHFFFAOYSA-N
XLogP1.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 51.40
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

methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 65096642
methyl 2-(3,4-difluorophenyl)-2-(ethylamino)acetate
CID 60787024
methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54893180
ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate
CID 63648457
methyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate
CID 54894261
methyl 2-(2,5-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 55063341
methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 114453703
ethyl 2-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 81145682
methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 62352935
methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate
CID 62365461
methyl 2-(4-chloro-3-fluorophenyl)-2-(2-methoxyethylamino)acetate
CID 62540494
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate?
The IUPAC name of methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate (CID 62355526) is methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate.
What is the SMILES notation for methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate?
The canonical SMILES for methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate is C#CCNC(C(=O)OC)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate?
The InChIKey is WCFWBHDYXWPJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-3-6-15-11(12(16)17-2)8-4-5-9(13)10(14)7-8/h1,4-5,7,11,15H,6H2,2H3.
What are the key properties of methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate?
methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate has a molecular weight of 239.22 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate is sourced from PubChem (CID 62355526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).