methyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate

C13H15BrFNO2 — CID 82967568

IUPACmethyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate
SMILESC=CCNC(C)(C(=O)OC)c1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFNO2/c1-4-7-16-13(2,12(17)18-3)10-8-9(14)5-6-11(10)15/h4-6,8,16H,1,7H2,2-3H3
InChIKeyWTKMIRSMJHQGQD-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.75
Rot. Bonds5

About methyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate

methyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate (PubChem CID 82967568) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate
PubChem CID82967568
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Namemethyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate
SMILESC=CCNC(C)(C(=O)OC)c1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFNO2/c1-4-7-16-13(2,12(17)18-3)10-8-9(14)5-6-11(10)15/h4-6,8,16H,1,7H2,2-3H3
InChIKeyWTKMIRSMJHQGQD-UHFFFAOYSA-N
XLogP2.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate
CID 82956328
methyl 2-(2-fluoro-6-methoxyphenyl)-2-(prop-2-enylamino)propanoate
CID 113388820
ethyl 2-(2-fluorophenyl)-2-(prop-2-enylamino)propanoate
CID 55063479
2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341232
2-(5-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanamide
CID 82967482
2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341410
2-(5-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanamide
CID 82953788
2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341231
methyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate
CID 52873787
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde
CID 115223587
2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341396
2-(5-bromo-2-fluorophenyl)-2-(4-fluoroanilino)propanoic acid
CID 82955167

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate?
The IUPAC name of methyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate (CID 82967568) is methyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate.
What is the SMILES notation for methyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate?
The canonical SMILES for methyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate is C=CCNC(C)(C(=O)OC)c1cc(Br)ccc1F.
What is the InChIKey of methyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate?
The InChIKey is WTKMIRSMJHQGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-4-7-16-13(2,12(17)18-3)10-8-9(14)5-6-11(10)15/h4-6,8,16H,1,7H2,2-3H3.
What are the key properties of methyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate?
methyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate has a molecular weight of 316.17 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate is sourced from PubChem (CID 82967568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).