1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclobutane

C9H14BrF3O — CID 66275449

IUPAC1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclobutane
SMILESCC(OCC1(CBr)CCC1)C(F)(F)F
InChIInChI=1S/C9H14BrF3O/c1-7(9(11,12)13)14-6-8(5-10)3-2-4-8/h7H,2-6H2,1H3
InChIKeyCUXVEJDPJGMZIZ-UHFFFAOYSA-N
MW275.11 g/mol
LogP3.52
Rot. Bonds4

About 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclobutane

1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclobutane (PubChem CID 66275449) has the molecular formula C9H14BrF3O and a molecular weight of 275.11 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclobutane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclobutane
PubChem CID66275449
Molecular FormulaC9H14BrF3O
Molecular Weight275.11 g/mol
Exact Mass274.02
IUPAC Name1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclobutane
SMILESCC(OCC1(CBr)CCC1)C(F)(F)F
InChIInChI=1S/C9H14BrF3O/c1-7(9(11,12)13)14-6-8(5-10)3-2-4-8/h7H,2-6H2,1H3
InChIKeyCUXVEJDPJGMZIZ-UHFFFAOYSA-N
XLogP3.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 53.52
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-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclobutane?
The IUPAC name of 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclobutane (CID 66275449) is 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclobutane.
What is the SMILES notation for 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclobutane?
The canonical SMILES for 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclobutane is CC(OCC1(CBr)CCC1)C(F)(F)F.
What is the InChIKey of 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclobutane?
The InChIKey is CUXVEJDPJGMZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF3O/c1-7(9(11,12)13)14-6-8(5-10)3-2-4-8/h7H,2-6H2,1H3.
What are the key properties of 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclobutane?
1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclobutane has a molecular weight of 275.11 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclobutane is sourced from PubChem (CID 66275449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).