4-bromo-1-(2,2,2-trifluoroethoxy)pentane

C7H12BrF3O — CID 54772582

IUPAC4-bromo-1-(2,2,2-trifluoroethoxy)pentane
SMILESCC(Br)CCCOCC(F)(F)F
InChIInChI=1S/C7H12BrF3O/c1-6(8)3-2-4-12-5-7(9,10)11/h6H,2-5H2,1H3
InChIKeyIICVMAFRPNNEPO-UHFFFAOYSA-N
MW249.07 g/mol
LogP3.13
Rot. Bonds5

About 4-bromo-1-(2,2,2-trifluoroethoxy)pentane

4-bromo-1-(2,2,2-trifluoroethoxy)pentane (PubChem CID 54772582) has the molecular formula C7H12BrF3O and a molecular weight of 249.07 g/mol. Its IUPAC name is 4-bromo-1-(2,2,2-trifluoroethoxy)pentane.

Molecular Properties

Compound Name4-bromo-1-(2,2,2-trifluoroethoxy)pentane
PubChem CID54772582
Molecular FormulaC7H12BrF3O
Molecular Weight249.07 g/mol
Exact Mass248.00
IUPAC Name4-bromo-1-(2,2,2-trifluoroethoxy)pentane
SMILESCC(Br)CCCOCC(F)(F)F
InChIInChI=1S/C7H12BrF3O/c1-6(8)3-2-4-12-5-7(9,10)11/h6H,2-5H2,1H3
InChIKeyIICVMAFRPNNEPO-UHFFFAOYSA-N
XLogP3.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 53.13
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 4-bromo-1-(2,2,2-trifluoroethoxy)pentane?
The IUPAC name of 4-bromo-1-(2,2,2-trifluoroethoxy)pentane (CID 54772582) is 4-bromo-1-(2,2,2-trifluoroethoxy)pentane.
What is the SMILES notation for 4-bromo-1-(2,2,2-trifluoroethoxy)pentane?
The canonical SMILES for 4-bromo-1-(2,2,2-trifluoroethoxy)pentane is CC(Br)CCCOCC(F)(F)F.
What is the InChIKey of 4-bromo-1-(2,2,2-trifluoroethoxy)pentane?
The InChIKey is IICVMAFRPNNEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrF3O/c1-6(8)3-2-4-12-5-7(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 4-bromo-1-(2,2,2-trifluoroethoxy)pentane?
4-bromo-1-(2,2,2-trifluoroethoxy)pentane has a molecular weight of 249.07 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2,2-trifluoroethoxy)pentane is sourced from PubChem (CID 54772582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).