1-(2-bromo-3,3,3-trifluoropropoxy)-2-methylpropane

C7H12BrF3O — CID 64759728

IUPAC1-(2-bromo-3,3,3-trifluoropropoxy)-2-methylpropane
SMILESCC(C)COCC(Br)C(F)(F)F
InChIInChI=1S/C7H12BrF3O/c1-5(2)3-12-4-6(8)7(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeySNNLVDGUVGGBLW-UHFFFAOYSA-N
MW249.07 g/mol
LogP2.98
Rot. Bonds4

About 1-(2-bromo-3,3,3-trifluoropropoxy)-2-methylpropane

1-(2-bromo-3,3,3-trifluoropropoxy)-2-methylpropane (PubChem CID 64759728) has the molecular formula C7H12BrF3O and a molecular weight of 249.07 g/mol. Its IUPAC name is 1-(2-bromo-3,3,3-trifluoropropoxy)-2-methylpropane.

Molecular Properties

Compound Name1-(2-bromo-3,3,3-trifluoropropoxy)-2-methylpropane
PubChem CID64759728
Molecular FormulaC7H12BrF3O
Molecular Weight249.07 g/mol
Exact Mass248.00
IUPAC Name1-(2-bromo-3,3,3-trifluoropropoxy)-2-methylpropane
SMILESCC(C)COCC(Br)C(F)(F)F
InChIInChI=1S/C7H12BrF3O/c1-5(2)3-12-4-6(8)7(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeySNNLVDGUVGGBLW-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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-(2-bromo-3,3,3-trifluoropropoxy)-2-methylpropane?
The IUPAC name of 1-(2-bromo-3,3,3-trifluoropropoxy)-2-methylpropane (CID 64759728) is 1-(2-bromo-3,3,3-trifluoropropoxy)-2-methylpropane.
What is the SMILES notation for 1-(2-bromo-3,3,3-trifluoropropoxy)-2-methylpropane?
The canonical SMILES for 1-(2-bromo-3,3,3-trifluoropropoxy)-2-methylpropane is CC(C)COCC(Br)C(F)(F)F.
What is the InChIKey of 1-(2-bromo-3,3,3-trifluoropropoxy)-2-methylpropane?
The InChIKey is SNNLVDGUVGGBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrF3O/c1-5(2)3-12-4-6(8)7(9,10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(2-bromo-3,3,3-trifluoropropoxy)-2-methylpropane?
1-(2-bromo-3,3,3-trifluoropropoxy)-2-methylpropane has a molecular weight of 249.07 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3,3-trifluoropropoxy)-2-methylpropane is sourced from PubChem (CID 64759728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).