2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid

C13H15BrFNO2 — CID 119135107

IUPAC2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid
SMILESC=CCN(Cc1cc(Br)ccc1F)C(C)C(=O)O
InChIInChI=1S/C13H15BrFNO2/c1-3-6-16(9(2)13(17)18)8-10-7-11(14)4-5-12(10)15/h3-5,7,9H,1,6,8H2,2H3,(H,17,18)
InChIKeyBGCBXVSMJBYEDJ-UHFFFAOYSA-N
MW316.17 g/mol
LogP3.05
Rot. Bonds6

About 2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid

2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid (PubChem CID 119135107) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid
PubChem CID119135107
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid
SMILESC=CCN(Cc1cc(Br)ccc1F)C(C)C(=O)O
InChIInChI=1S/C13H15BrFNO2/c1-3-6-16(9(2)13(17)18)8-10-7-11(14)4-5-12(10)15/h3-5,7,9H,1,6,8H2,2H3,(H,17,18)
InChIKeyBGCBXVSMJBYEDJ-UHFFFAOYSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid
CID 136529288
(2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide
CID 120629500
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine
CID 80670345
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-prop-2-enylpropan-2-amine
CID 107455517
2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid
CID 115181116
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
CID 119764011
4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one
CID 60996788
N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide
CID 75404400
2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide
CID 47085281
2-(5-bromo-2-fluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanone
CID 65423697
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide
CID 115154295
N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide
CID 56552612

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid (CID 119135107) is 2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid is C=CCN(Cc1cc(Br)ccc1F)C(C)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid?
The InChIKey is BGCBXVSMJBYEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-3-6-16(9(2)13(17)18)8-10-7-11(14)4-5-12(10)15/h3-5,7,9H,1,6,8H2,2H3,(H,17,18).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid?
2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid has a molecular weight of 316.17 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 119135107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).