methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate

C12H11BrFNO2 — CID 62352935

IUPACmethyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OC)c1ccc(Br)cc1F
InChIInChI=1S/C12H11BrFNO2/c1-3-6-15-11(12(16)17-2)9-5-4-8(13)7-10(9)14/h1,4-5,7,11,15H,6H2,2H3
InChIKeyDUDURQIQBLESEI-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.03
Rot. Bonds4

About methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate

methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate (PubChem CID 62352935) has the molecular formula C12H11BrFNO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate
PubChem CID62352935
Molecular FormulaC12H11BrFNO2
Molecular Weight300.13 g/mol
Exact Mass299.00
IUPAC Namemethyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OC)c1ccc(Br)cc1F
InChIInChI=1S/C12H11BrFNO2/c1-3-6-15-11(12(16)17-2)9-5-4-8(13)7-10(9)14/h1,4-5,7,11,15H,6H2,2H3
InChIKeyDUDURQIQBLESEI-UHFFFAOYSA-N
XLogP2.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.03
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-(2,5-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 55063341
methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate
CID 62365461
methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 62355526
methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 62366681
methyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate
CID 116684991
methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 65096642
methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate
CID 82963202
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
methyl 2-(4-bromoanilino)-2-(2,4-difluorophenyl)acetate
CID 60993846
methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 114453703
methyl 2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 62213936
methyl (2R)-2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 94376434

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate?
The IUPAC name of methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate (CID 62352935) is methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate.
What is the SMILES notation for methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate?
The canonical SMILES for methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate is C#CCNC(C(=O)OC)c1ccc(Br)cc1F.
What is the InChIKey of methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate?
The InChIKey is DUDURQIQBLESEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO2/c1-3-6-15-11(12(16)17-2)9-5-4-8(13)7-10(9)14/h1,4-5,7,11,15H,6H2,2H3.
What are the key properties of methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate?
methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate has a molecular weight of 300.13 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate is sourced from PubChem (CID 62352935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).