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

C7H12BrF3O — CID 64995390

IUPAC1-bromo-2,2-dimethyl-3-(2,2,2-trifluoroethoxy)propane
SMILESCC(C)(CBr)COCC(F)(F)F
InChIInChI=1S/C7H12BrF3O/c1-6(2,3-8)4-12-5-7(9,10)11/h3-5H2,1-2H3
InChIKeyRWKHMEBGDXKAKM-UHFFFAOYSA-N
MW249.07 g/mol
LogP2.99
Rot. Bonds4

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

1-bromo-2,2-dimethyl-3-(2,2,2-trifluoroethoxy)propane (PubChem CID 64995390) has the molecular formula C7H12BrF3O and a molecular weight of 249.07 g/mol. Its IUPAC name is 1-bromo-2,2-dimethyl-3-(2,2,2-trifluoroethoxy)propane.

Molecular Properties

Compound Name1-bromo-2,2-dimethyl-3-(2,2,2-trifluoroethoxy)propane
PubChem CID64995390
Molecular FormulaC7H12BrF3O
Molecular Weight249.07 g/mol
Exact Mass248.00
IUPAC Name1-bromo-2,2-dimethyl-3-(2,2,2-trifluoroethoxy)propane
SMILESCC(C)(CBr)COCC(F)(F)F
InChIInChI=1S/C7H12BrF3O/c1-6(2,3-8)4-12-5-7(9,10)11/h3-5H2,1-2H3
InChIKeyRWKHMEBGDXKAKM-UHFFFAOYSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 52.99
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-2,2-dimethyl-3-(2,2,2-trifluoroethoxy)propane?
The IUPAC name of 1-bromo-2,2-dimethyl-3-(2,2,2-trifluoroethoxy)propane (CID 64995390) is 1-bromo-2,2-dimethyl-3-(2,2,2-trifluoroethoxy)propane.
What is the SMILES notation for 1-bromo-2,2-dimethyl-3-(2,2,2-trifluoroethoxy)propane?
The canonical SMILES for 1-bromo-2,2-dimethyl-3-(2,2,2-trifluoroethoxy)propane is CC(C)(CBr)COCC(F)(F)F.
What is the InChIKey of 1-bromo-2,2-dimethyl-3-(2,2,2-trifluoroethoxy)propane?
The InChIKey is RWKHMEBGDXKAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrF3O/c1-6(2,3-8)4-12-5-7(9,10)11/h3-5H2,1-2H3.
What are the key properties of 1-bromo-2,2-dimethyl-3-(2,2,2-trifluoroethoxy)propane?
1-bromo-2,2-dimethyl-3-(2,2,2-trifluoroethoxy)propane has a molecular weight of 249.07 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,2-dimethyl-3-(2,2,2-trifluoroethoxy)propane is sourced from PubChem (CID 64995390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).