(2-bromo-4,4,4-trifluorobutyl) acetate;[(Z)-4,4,4-trifluorobut-2-enyl] acetate

C12H15BrF6O4 — CID 158112939

IUPAC(2-bromo-4,4,4-trifluorobutyl) acetate;[(Z)-4,4,4-trifluorobut-2-enyl] acetate
SMILESCC(=O)OC/C=C\C(F)(F)F.CC(=O)OCC(Br)CC(F)(F)F
InChIInChI=1S/C6H8BrF3O2.C6H7F3O2/c1-4(11)12-3-5(7)2-6(8,9)10;1-5(10)11-4-2-3-6(7,8)9/h5H,2-3H2,1H3;2-3H,4H2,1H3/b;3-2-
InChIKeyFQQUNDQQUPXUBJ-AHNKWOMYSA-N
MW417.14 g/mol
LogP3.93
Rot. Bonds5

About (2-bromo-4,4,4-trifluorobutyl) acetate;[(Z)-4,4,4-trifluorobut-2-enyl] acetate

(2-bromo-4,4,4-trifluorobutyl) acetate;[(Z)-4,4,4-trifluorobut-2-enyl] acetate (PubChem CID 158112939) has the molecular formula C12H15BrF6O4 and a molecular weight of 417.14 g/mol. Its IUPAC name is (2-bromo-4,4,4-trifluorobutyl) acetate;[(Z)-4,4,4-trifluorobut-2-enyl] acetate.

Molecular Properties

Compound Name(2-bromo-4,4,4-trifluorobutyl) acetate;[(Z)-4,4,4-trifluorobut-2-enyl] acetate
PubChem CID158112939
Molecular FormulaC12H15BrF6O4
Molecular Weight417.14 g/mol
Exact Mass416.01
IUPAC Name(2-bromo-4,4,4-trifluorobutyl) acetate;[(Z)-4,4,4-trifluorobut-2-enyl] acetate
SMILESCC(=O)OC/C=C\C(F)(F)F.CC(=O)OCC(Br)CC(F)(F)F
InChIInChI=1S/C6H8BrF3O2.C6H7F3O2/c1-4(11)12-3-5(7)2-6(8,9)10;1-5(10)11-4-2-3-6(7,8)9/h5H,2-3H2,1H3;2-3H,4H2,1H3/b;3-2-
InChIKeyFQQUNDQQUPXUBJ-AHNKWOMYSA-N
XLogP3.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.14
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,4,4-trifluorobutyl) acetate;[(Z)-4,4,4-trifluorobut-2-enyl] acetate?
The IUPAC name of (2-bromo-4,4,4-trifluorobutyl) acetate;[(Z)-4,4,4-trifluorobut-2-enyl] acetate (CID 158112939) is (2-bromo-4,4,4-trifluorobutyl) acetate;[(Z)-4,4,4-trifluorobut-2-enyl] acetate.
What is the SMILES notation for (2-bromo-4,4,4-trifluorobutyl) acetate;[(Z)-4,4,4-trifluorobut-2-enyl] acetate?
The canonical SMILES for (2-bromo-4,4,4-trifluorobutyl) acetate;[(Z)-4,4,4-trifluorobut-2-enyl] acetate is CC(=O)OC/C=C\C(F)(F)F.CC(=O)OCC(Br)CC(F)(F)F.
What is the InChIKey of (2-bromo-4,4,4-trifluorobutyl) acetate;[(Z)-4,4,4-trifluorobut-2-enyl] acetate?
The InChIKey is FQQUNDQQUPXUBJ-AHNKWOMYSA-N. The full InChI is InChI=1S/C6H8BrF3O2.C6H7F3O2/c1-4(11)12-3-5(7)2-6(8,9)10;1-5(10)11-4-2-3-6(7,8)9/h5H,2-3H2,1H3;2-3H,4H2,1H3/b;3-2-.
What are the key properties of (2-bromo-4,4,4-trifluorobutyl) acetate;[(Z)-4,4,4-trifluorobut-2-enyl] acetate?
(2-bromo-4,4,4-trifluorobutyl) acetate;[(Z)-4,4,4-trifluorobut-2-enyl] acetate has a molecular weight of 417.14 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,4,4-trifluorobutyl) acetate;[(Z)-4,4,4-trifluorobut-2-enyl] acetate is sourced from PubChem (CID 158112939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).