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

C12H13BrFNO2 — CID 79276072

IUPAC2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1cc(F)ccc1Br
InChIInChI=1S/C12H13BrFNO2/c1-2-5-15(8-12(16)17)7-9-6-10(14)3-4-11(9)13/h2-4,6H,1,5,7-8H2,(H,16,17)
InChIKeyUPSNPBNYBXFWBI-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.66
Rot. Bonds6

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

2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid (PubChem CID 79276072) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid
PubChem CID79276072
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1cc(F)ccc1Br
InChIInChI=1S/C12H13BrFNO2/c1-2-5-15(8-12(16)17)7-9-6-10(14)3-4-11(9)13/h2-4,6H,1,5,7-8H2,(H,16,17)
InChIKeyUPSNPBNYBXFWBI-UHFFFAOYSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.66
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

ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 78942093
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-prop-2-enylamino]acetic acid
CID 79277271
2-[carboxymethyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 63645803
2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid
CID 79276316
2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid
CID 79277564
2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
CID 79277476
ethyl 2-[(2,5-difluorophenyl)methyl-prop-2-enylamino]acetate
CID 78977833
2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 79277413
2-[(2,5-dimethoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 39364528
2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425936
2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
CID 39243977
2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79277557

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid (CID 79276072) is 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1cc(F)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is UPSNPBNYBXFWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c1-2-5-15(8-12(16)17)7-9-6-10(14)3-4-11(9)13/h2-4,6H,1,5,7-8H2,(H,16,17).
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid?
2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 302.14 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79276072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).