1-bromo-3-(2,2,2-trifluoroethoxy)propane

C5H8BrF3O — CID 43135433

IUPAC1-bromo-3-(2,2,2-trifluoroethoxy)propane
SMILESFC(F)(F)COCCCBr
InChIInChI=1S/C5H8BrF3O/c6-2-1-3-10-4-5(7,8)9/h1-4H2
InChIKeySRAVJVCBIFCNAB-UHFFFAOYSA-N
MW221.02 g/mol
LogP2.35
Rot. Bonds4

About 1-bromo-3-(2,2,2-trifluoroethoxy)propane

1-bromo-3-(2,2,2-trifluoroethoxy)propane (PubChem CID 43135433) has the molecular formula C5H8BrF3O and a molecular weight of 221.02 g/mol. Its IUPAC name is 1-bromo-3-(2,2,2-trifluoroethoxy)propane.

Molecular Properties

Compound Name1-bromo-3-(2,2,2-trifluoroethoxy)propane
PubChem CID43135433
Molecular FormulaC5H8BrF3O
Molecular Weight221.02 g/mol
Exact Mass219.97
IUPAC Name1-bromo-3-(2,2,2-trifluoroethoxy)propane
SMILESFC(F)(F)COCCCBr
InChIInChI=1S/C5H8BrF3O/c6-2-1-3-10-4-5(7,8)9/h1-4H2
InChIKeySRAVJVCBIFCNAB-UHFFFAOYSA-N
XLogP2.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.02
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)propane?
The IUPAC name of 1-bromo-3-(2,2,2-trifluoroethoxy)propane (CID 43135433) is 1-bromo-3-(2,2,2-trifluoroethoxy)propane.
What is the SMILES notation for 1-bromo-3-(2,2,2-trifluoroethoxy)propane?
The canonical SMILES for 1-bromo-3-(2,2,2-trifluoroethoxy)propane is FC(F)(F)COCCCBr.
What is the InChIKey of 1-bromo-3-(2,2,2-trifluoroethoxy)propane?
The InChIKey is SRAVJVCBIFCNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrF3O/c6-2-1-3-10-4-5(7,8)9/h1-4H2.
What are the key properties of 1-bromo-3-(2,2,2-trifluoroethoxy)propane?
1-bromo-3-(2,2,2-trifluoroethoxy)propane has a molecular weight of 221.02 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2,2,2-trifluoroethoxy)propane is sourced from PubChem (CID 43135433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).