1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-one

C5H6BrF3O2 — CID 103213609

IUPAC1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESO=C(CBr)COCC(F)(F)F
InChIInChI=1S/C5H6BrF3O2/c6-1-4(10)2-11-3-5(7,8)9/h1-3H2
InChIKeyPCQUNXSNRURMAR-UHFFFAOYSA-N
MW235.00 g/mol
LogP1.53
Rot. Bonds4

About 1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-one

1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-one (PubChem CID 103213609) has the molecular formula C5H6BrF3O2 and a molecular weight of 235.00 g/mol. Its IUPAC name is 1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-one
PubChem CID103213609
Molecular FormulaC5H6BrF3O2
Molecular Weight235.00 g/mol
Exact Mass233.95
IUPAC Name1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESO=C(CBr)COCC(F)(F)F
InChIInChI=1S/C5H6BrF3O2/c6-1-4(10)2-11-3-5(7,8)9/h1-3H2
InChIKeyPCQUNXSNRURMAR-UHFFFAOYSA-N
XLogP1.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.00
LogP ≤ 51.53
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 1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-one?
The IUPAC name of 1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-one (CID 103213609) is 1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-one.
What is the SMILES notation for 1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-one?
The canonical SMILES for 1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-one is O=C(CBr)COCC(F)(F)F.
What is the InChIKey of 1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-one?
The InChIKey is PCQUNXSNRURMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrF3O2/c6-1-4(10)2-11-3-5(7,8)9/h1-3H2.
What are the key properties of 1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-one?
1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-one has a molecular weight of 235.00 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-one is sourced from PubChem (CID 103213609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).