3-bromo-4-butoxy-1,1,1-trifluorobut-3-en-2-one

C8H10BrF3O2 — CID 54022425

IUPAC3-bromo-4-butoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCCCOC=C(Br)C(=O)C(F)(F)F
InChIInChI=1S/C8H10BrF3O2/c1-2-3-4-14-5-6(9)7(13)8(10,11)12/h5H,2-4H2,1H3
InChIKeyKZWBSEYWHOMVGU-UHFFFAOYSA-N
MW275.06 g/mol
LogP3.17
Rot. Bonds5

About 3-bromo-4-butoxy-1,1,1-trifluorobut-3-en-2-one

3-bromo-4-butoxy-1,1,1-trifluorobut-3-en-2-one (PubChem CID 54022425) has the molecular formula C8H10BrF3O2 and a molecular weight of 275.06 g/mol. Its IUPAC name is 3-bromo-4-butoxy-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name3-bromo-4-butoxy-1,1,1-trifluorobut-3-en-2-one
PubChem CID54022425
Molecular FormulaC8H10BrF3O2
Molecular Weight275.06 g/mol
Exact Mass273.98
IUPAC Name3-bromo-4-butoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCCCOC=C(Br)C(=O)C(F)(F)F
InChIInChI=1S/C8H10BrF3O2/c1-2-3-4-14-5-6(9)7(13)8(10,11)12/h5H,2-4H2,1H3
InChIKeyKZWBSEYWHOMVGU-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.06
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 3-bromo-4-butoxy-1,1,1-trifluorobut-3-en-2-one (CID 54022425) is 3-bromo-4-butoxy-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 3-bromo-4-butoxy-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 3-bromo-4-butoxy-1,1,1-trifluorobut-3-en-2-one is CCCCOC=C(Br)C(=O)C(F)(F)F.
What is the InChIKey of 3-bromo-4-butoxy-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is KZWBSEYWHOMVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF3O2/c1-2-3-4-14-5-6(9)7(13)8(10,11)12/h5H,2-4H2,1H3.
What are the key properties of 3-bromo-4-butoxy-1,1,1-trifluorobut-3-en-2-one?
3-bromo-4-butoxy-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 275.06 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 54022425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).