butan-2-yl 2,2,2-tribromoacetate

C6H9Br3O2 — CID 6432839

IUPACbutan-2-yl 2,2,2-tribromoacetate
SMILESCCC(C)OC(=O)C(Br)(Br)Br
InChIInChI=1S/C6H9Br3O2/c1-3-4(2)11-5(10)6(7,8)9/h4H,3H2,1-2H3
InChIKeyOLNZDRWZSBAEIJ-UHFFFAOYSA-N
MW352.85 g/mol
LogP3.17
Rot. Bonds2

About butan-2-yl 2,2,2-tribromoacetate

butan-2-yl 2,2,2-tribromoacetate (PubChem CID 6432839) has the molecular formula C6H9Br3O2 and a molecular weight of 352.85 g/mol. Its IUPAC name is butan-2-yl 2,2,2-tribromoacetate.

Molecular Properties

Compound Namebutan-2-yl 2,2,2-tribromoacetate
PubChem CID6432839
Molecular FormulaC6H9Br3O2
Molecular Weight352.85 g/mol
Exact Mass349.82
IUPAC Namebutan-2-yl 2,2,2-tribromoacetate
SMILESCCC(C)OC(=O)C(Br)(Br)Br
InChIInChI=1S/C6H9Br3O2/c1-3-4(2)11-5(10)6(7,8)9/h4H,3H2,1-2H3
InChIKeyOLNZDRWZSBAEIJ-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.85
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 butan-2-yl 2,2,2-tribromoacetate?
The IUPAC name of butan-2-yl 2,2,2-tribromoacetate (CID 6432839) is butan-2-yl 2,2,2-tribromoacetate.
What is the SMILES notation for butan-2-yl 2,2,2-tribromoacetate?
The canonical SMILES for butan-2-yl 2,2,2-tribromoacetate is CCC(C)OC(=O)C(Br)(Br)Br.
What is the InChIKey of butan-2-yl 2,2,2-tribromoacetate?
The InChIKey is OLNZDRWZSBAEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Br3O2/c1-3-4(2)11-5(10)6(7,8)9/h4H,3H2,1-2H3.
What are the key properties of butan-2-yl 2,2,2-tribromoacetate?
butan-2-yl 2,2,2-tribromoacetate has a molecular weight of 352.85 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2,2,2-tribromoacetate is sourced from PubChem (CID 6432839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).