[2-(4-amino-3-bromo-5-fluorophenyl)propan-2-ylamino] acetate

C11H14BrFN2O2 — CID 174658549

IUPAC[2-(4-amino-3-bromo-5-fluorophenyl)propan-2-ylamino] acetate
SMILESCC(=O)ONC(C)(C)c1cc(F)c(N)c(Br)c1
InChIInChI=1S/C11H14BrFN2O2/c1-6(16)17-15-11(2,3)7-4-8(12)10(14)9(13)5-7/h4-5,15H,14H2,1-3H3
InChIKeyZXNBGDFDQQNGHK-UHFFFAOYSA-N
MW305.15 g/mol
LogP2.47
Rot. Bonds3

About [2-(4-amino-3-bromo-5-fluorophenyl)propan-2-ylamino] acetate

[2-(4-amino-3-bromo-5-fluorophenyl)propan-2-ylamino] acetate (PubChem CID 174658549) has the molecular formula C11H14BrFN2O2 and a molecular weight of 305.15 g/mol. Its IUPAC name is [2-(4-amino-3-bromo-5-fluorophenyl)propan-2-ylamino] acetate.

Molecular Properties

Compound Name[2-(4-amino-3-bromo-5-fluorophenyl)propan-2-ylamino] acetate
PubChem CID174658549
Molecular FormulaC11H14BrFN2O2
Molecular Weight305.15 g/mol
Exact Mass304.02
IUPAC Name[2-(4-amino-3-bromo-5-fluorophenyl)propan-2-ylamino] acetate
SMILESCC(=O)ONC(C)(C)c1cc(F)c(N)c(Br)c1
InChIInChI=1S/C11H14BrFN2O2/c1-6(16)17-15-11(2,3)7-4-8(12)10(14)9(13)5-7/h4-5,15H,14H2,1-3H3
InChIKeyZXNBGDFDQQNGHK-UHFFFAOYSA-N
XLogP2.47
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-amino-3-bromo-5-fluorophenyl)propan-2-ylamino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-3-bromo-5-fluorophenyl)propan-2-ylamino] acetate?
The IUPAC name of [2-(4-amino-3-bromo-5-fluorophenyl)propan-2-ylamino] acetate (CID 174658549) is [2-(4-amino-3-bromo-5-fluorophenyl)propan-2-ylamino] acetate.
What is the SMILES notation for [2-(4-amino-3-bromo-5-fluorophenyl)propan-2-ylamino] acetate?
The canonical SMILES for [2-(4-amino-3-bromo-5-fluorophenyl)propan-2-ylamino] acetate is CC(=O)ONC(C)(C)c1cc(F)c(N)c(Br)c1.
What is the InChIKey of [2-(4-amino-3-bromo-5-fluorophenyl)propan-2-ylamino] acetate?
The InChIKey is ZXNBGDFDQQNGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O2/c1-6(16)17-15-11(2,3)7-4-8(12)10(14)9(13)5-7/h4-5,15H,14H2,1-3H3.
What are the key properties of [2-(4-amino-3-bromo-5-fluorophenyl)propan-2-ylamino] acetate?
[2-(4-amino-3-bromo-5-fluorophenyl)propan-2-ylamino] acetate has a molecular weight of 305.15 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-3-bromo-5-fluorophenyl)propan-2-ylamino] acetate is sourced from PubChem (CID 174658549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).