5-amino-1-bromopentan-2-one;2,2,2-trifluoroacetic acid

C7H11BrF3NO3 — CID 161460779

IUPAC5-amino-1-bromopentan-2-one;2,2,2-trifluoroacetic acid
SMILESNCCCC(=O)CBr.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10BrNO.C2HF3O2/c6-4-5(8)2-1-3-7;3-2(4,5)1(6)7/h1-4,7H2;(H,6,7)
InChIKeyVDWGHVMTFJPBIX-UHFFFAOYSA-N
MW294.07 g/mol
LogP1.32
Rot. Bonds4

About 5-amino-1-bromopentan-2-one;2,2,2-trifluoroacetic acid

5-amino-1-bromopentan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 161460779) has the molecular formula C7H11BrF3NO3 and a molecular weight of 294.07 g/mol. Its IUPAC name is 5-amino-1-bromopentan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-amino-1-bromopentan-2-one;2,2,2-trifluoroacetic acid
PubChem CID161460779
Molecular FormulaC7H11BrF3NO3
Molecular Weight294.07 g/mol
Exact Mass292.99
IUPAC Name5-amino-1-bromopentan-2-one;2,2,2-trifluoroacetic acid
SMILESNCCCC(=O)CBr.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10BrNO.C2HF3O2/c6-4-5(8)2-1-3-7;3-2(4,5)1(6)7/h1-4,7H2;(H,6,7)
InChIKeyVDWGHVMTFJPBIX-UHFFFAOYSA-N
XLogP1.32
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.07
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-bromopentan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-amino-1-bromopentan-2-one;2,2,2-trifluoroacetic acid (CID 161460779) is 5-amino-1-bromopentan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-amino-1-bromopentan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-amino-1-bromopentan-2-one;2,2,2-trifluoroacetic acid is NCCCC(=O)CBr.O=C(O)C(F)(F)F.
What is the InChIKey of 5-amino-1-bromopentan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is VDWGHVMTFJPBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrNO.C2HF3O2/c6-4-5(8)2-1-3-7;3-2(4,5)1(6)7/h1-4,7H2;(H,6,7).
What are the key properties of 5-amino-1-bromopentan-2-one;2,2,2-trifluoroacetic acid?
5-amino-1-bromopentan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 294.07 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-bromopentan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161460779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).