(2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate

C8H13BrF3NO2 — CID 174931876

IUPAC(2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate
SMILESCC(C)C(Br)C(N)COC(=O)C(F)(F)F
InChIInChI=1S/C8H13BrF3NO2/c1-4(2)6(9)5(13)3-15-7(14)8(10,11)12/h4-6H,3,13H2,1-2H3
InChIKeyJASMBQNHBSAMIO-UHFFFAOYSA-N
MW292.10 g/mol
LogP1.84
Rot. Bonds4

About (2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate

(2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate (PubChem CID 174931876) has the molecular formula C8H13BrF3NO2 and a molecular weight of 292.10 g/mol. Its IUPAC name is (2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate
PubChem CID174931876
Molecular FormulaC8H13BrF3NO2
Molecular Weight292.10 g/mol
Exact Mass291.01
IUPAC Name(2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate
SMILESCC(C)C(Br)C(N)COC(=O)C(F)(F)F
InChIInChI=1S/C8H13BrF3NO2/c1-4(2)6(9)5(13)3-15-7(14)8(10,11)12/h4-6H,3,13H2,1-2H3
InChIKeyJASMBQNHBSAMIO-UHFFFAOYSA-N
XLogP1.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate 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-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate (CID 174931876) is (2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate is CC(C)C(Br)C(N)COC(=O)C(F)(F)F.
What is the InChIKey of (2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate?
The InChIKey is JASMBQNHBSAMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrF3NO2/c1-4(2)6(9)5(13)3-15-7(14)8(10,11)12/h4-6H,3,13H2,1-2H3.
What are the key properties of (2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate?
(2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate has a molecular weight of 292.10 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 174931876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).