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

C8H14BrF3O — CID 64759532

IUPAC1-(2-bromo-3,3,3-trifluoropropoxy)-3-methylbutane
SMILESCC(C)CCOCC(Br)C(F)(F)F
InChIInChI=1S/C8H14BrF3O/c1-6(2)3-4-13-5-7(9)8(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyXKAGBAHBOIEUNX-UHFFFAOYSA-N
MW263.10 g/mol
LogP3.37
Rot. Bonds5

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

1-(2-bromo-3,3,3-trifluoropropoxy)-3-methylbutane (PubChem CID 64759532) has the molecular formula C8H14BrF3O and a molecular weight of 263.10 g/mol. Its IUPAC name is 1-(2-bromo-3,3,3-trifluoropropoxy)-3-methylbutane.

Molecular Properties

Compound Name1-(2-bromo-3,3,3-trifluoropropoxy)-3-methylbutane
PubChem CID64759532
Molecular FormulaC8H14BrF3O
Molecular Weight263.10 g/mol
Exact Mass262.02
IUPAC Name1-(2-bromo-3,3,3-trifluoropropoxy)-3-methylbutane
SMILESCC(C)CCOCC(Br)C(F)(F)F
InChIInChI=1S/C8H14BrF3O/c1-6(2)3-4-13-5-7(9)8(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyXKAGBAHBOIEUNX-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.10
LogP ≤ 53.37
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'}

Analyze 1-(2-bromo-3,3,3-trifluoropropoxy)-3-methylbutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3,3-trifluoropropoxy)-3-methylbutane?
The IUPAC name of 1-(2-bromo-3,3,3-trifluoropropoxy)-3-methylbutane (CID 64759532) is 1-(2-bromo-3,3,3-trifluoropropoxy)-3-methylbutane.
What is the SMILES notation for 1-(2-bromo-3,3,3-trifluoropropoxy)-3-methylbutane?
The canonical SMILES for 1-(2-bromo-3,3,3-trifluoropropoxy)-3-methylbutane is CC(C)CCOCC(Br)C(F)(F)F.
What is the InChIKey of 1-(2-bromo-3,3,3-trifluoropropoxy)-3-methylbutane?
The InChIKey is XKAGBAHBOIEUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrF3O/c1-6(2)3-4-13-5-7(9)8(10,11)12/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(2-bromo-3,3,3-trifluoropropoxy)-3-methylbutane?
1-(2-bromo-3,3,3-trifluoropropoxy)-3-methylbutane has a molecular weight of 263.10 g/mol, XLogP of 3.37, 5 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)-3-methylbutane is sourced from PubChem (CID 64759532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).