methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate

C11H10BrFINO3 — CID 107956905

IUPACmethyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate
SMILESCOC(=O)C(I)CNC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H10BrFINO3/c1-18-11(17)9(14)5-15-10(16)6-2-3-8(13)7(12)4-6/h2-4,9H,5H2,1H3,(H,15,16)
InChIKeyJVGHGJCAMBCYFA-UHFFFAOYSA-N
MW430.01 g/mol
LogP2.29
Rot. Bonds4

About methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate

methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate (PubChem CID 107956905) has the molecular formula C11H10BrFINO3 and a molecular weight of 430.01 g/mol. Its IUPAC name is methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate
PubChem CID107956905
Molecular FormulaC11H10BrFINO3
Molecular Weight430.01 g/mol
Exact Mass428.89
IUPAC Namemethyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate
SMILESCOC(=O)C(I)CNC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H10BrFINO3/c1-18-11(17)9(14)5-15-10(16)6-2-3-8(13)7(12)4-6/h2-4,9H,5H2,1H3,(H,15,16)
InChIKeyJVGHGJCAMBCYFA-UHFFFAOYSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.01
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminopropyl)-3-bromo-4-fluorobenzamide
CID 107956111
3-bromo-N-(2-bromo-3-methylbutyl)-4-fluorobenzamide
CID 107956828
3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide
CID 99849695
3-bromo-N-(2-bromo-3-ethylpentyl)-4-fluorobenzamide
CID 106288362
N-(2-amino-2-phenylethyl)-3-bromo-4-fluorobenzamide
CID 103806531
methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate
CID 113246333
methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate
CID 107994403
3-bromo-N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide
CID 107956765
methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
CID 103706697
methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate
CID 103493403
methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate
CID 103493378
3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 113244840

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate?
The IUPAC name of methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate (CID 107956905) is methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate.
What is the SMILES notation for methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate?
The canonical SMILES for methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate is COC(=O)C(I)CNC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate?
The InChIKey is JVGHGJCAMBCYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFINO3/c1-18-11(17)9(14)5-15-10(16)6-2-3-8(13)7(12)4-6/h2-4,9H,5H2,1H3,(H,15,16).
What are the key properties of methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate?
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate has a molecular weight of 430.01 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate is sourced from PubChem (CID 107956905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).