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

C6H10BrF3O — CID 64995567

IUPAC1-bromo-2-methyl-3-(2,2,2-trifluoroethoxy)propane
SMILESCC(CBr)COCC(F)(F)F
InChIInChI=1S/C6H10BrF3O/c1-5(2-7)3-11-4-6(8,9)10/h5H,2-4H2,1H3
InChIKeyJZZLIFKSQMLFAE-UHFFFAOYSA-N
MW235.04 g/mol
LogP2.60
Rot. Bonds4

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

1-bromo-2-methyl-3-(2,2,2-trifluoroethoxy)propane (PubChem CID 64995567) has the molecular formula C6H10BrF3O and a molecular weight of 235.04 g/mol. Its IUPAC name is 1-bromo-2-methyl-3-(2,2,2-trifluoroethoxy)propane.

Molecular Properties

Compound Name1-bromo-2-methyl-3-(2,2,2-trifluoroethoxy)propane
PubChem CID64995567
Molecular FormulaC6H10BrF3O
Molecular Weight235.04 g/mol
Exact Mass233.99
IUPAC Name1-bromo-2-methyl-3-(2,2,2-trifluoroethoxy)propane
SMILESCC(CBr)COCC(F)(F)F
InChIInChI=1S/C6H10BrF3O/c1-5(2-7)3-11-4-6(8,9)10/h5H,2-4H2,1H3
InChIKeyJZZLIFKSQMLFAE-UHFFFAOYSA-N
XLogP2.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.04
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-2-methyl-3-(2,2,2-trifluoroethoxy)propane?
The IUPAC name of 1-bromo-2-methyl-3-(2,2,2-trifluoroethoxy)propane (CID 64995567) is 1-bromo-2-methyl-3-(2,2,2-trifluoroethoxy)propane.
What is the SMILES notation for 1-bromo-2-methyl-3-(2,2,2-trifluoroethoxy)propane?
The canonical SMILES for 1-bromo-2-methyl-3-(2,2,2-trifluoroethoxy)propane is CC(CBr)COCC(F)(F)F.
What is the InChIKey of 1-bromo-2-methyl-3-(2,2,2-trifluoroethoxy)propane?
The InChIKey is JZZLIFKSQMLFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrF3O/c1-5(2-7)3-11-4-6(8,9)10/h5H,2-4H2,1H3.
What are the key properties of 1-bromo-2-methyl-3-(2,2,2-trifluoroethoxy)propane?
1-bromo-2-methyl-3-(2,2,2-trifluoroethoxy)propane has a molecular weight of 235.04 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-3-(2,2,2-trifluoroethoxy)propane is sourced from PubChem (CID 64995567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).