methyl 3-(2-bromophenyl)-2-(2-fluoroprop-2-enoylamino)propanoate

C13H13BrFNO3 — CID 167784503

IUPACmethyl 3-(2-bromophenyl)-2-(2-fluoroprop-2-enoylamino)propanoate
SMILESC=C(F)C(=O)NC(Cc1ccccc1Br)C(=O)OC
InChIInChI=1S/C13H13BrFNO3/c1-8(15)12(17)16-11(13(18)19-2)7-9-5-3-4-6-10(9)14/h3-6,11H,1,7H2,2H3,(H,16,17)
InChIKeyCVJYPDZHJSLTAO-UHFFFAOYSA-N
MW330.15 g/mol
LogP2.13
Rot. Bonds5

About methyl 3-(2-bromophenyl)-2-(2-fluoroprop-2-enoylamino)propanoate

methyl 3-(2-bromophenyl)-2-(2-fluoroprop-2-enoylamino)propanoate (PubChem CID 167784503) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is methyl 3-(2-bromophenyl)-2-(2-fluoroprop-2-enoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-bromophenyl)-2-(2-fluoroprop-2-enoylamino)propanoate
PubChem CID167784503
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Namemethyl 3-(2-bromophenyl)-2-(2-fluoroprop-2-enoylamino)propanoate
SMILESC=C(F)C(=O)NC(Cc1ccccc1Br)C(=O)OC
InChIInChI=1S/C13H13BrFNO3/c1-8(15)12(17)16-11(13(18)19-2)7-9-5-3-4-6-10(9)14/h3-6,11H,1,7H2,2H3,(H,16,17)
InChIKeyCVJYPDZHJSLTAO-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromophenyl)-2-(2-fluoroprop-2-enoylamino)propanoate?
The IUPAC name of methyl 3-(2-bromophenyl)-2-(2-fluoroprop-2-enoylamino)propanoate (CID 167784503) is methyl 3-(2-bromophenyl)-2-(2-fluoroprop-2-enoylamino)propanoate.
What is the SMILES notation for methyl 3-(2-bromophenyl)-2-(2-fluoroprop-2-enoylamino)propanoate?
The canonical SMILES for methyl 3-(2-bromophenyl)-2-(2-fluoroprop-2-enoylamino)propanoate is C=C(F)C(=O)NC(Cc1ccccc1Br)C(=O)OC.
What is the InChIKey of methyl 3-(2-bromophenyl)-2-(2-fluoroprop-2-enoylamino)propanoate?
The InChIKey is CVJYPDZHJSLTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c1-8(15)12(17)16-11(13(18)19-2)7-9-5-3-4-6-10(9)14/h3-6,11H,1,7H2,2H3,(H,16,17).
What are the key properties of methyl 3-(2-bromophenyl)-2-(2-fluoroprop-2-enoylamino)propanoate?
methyl 3-(2-bromophenyl)-2-(2-fluoroprop-2-enoylamino)propanoate has a molecular weight of 330.15 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromophenyl)-2-(2-fluoroprop-2-enoylamino)propanoate is sourced from PubChem (CID 167784503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).