2-bromo-1,1-dimethyl-4-(2,2,2-trifluoroethoxy)cyclobutane

C8H12BrF3O — CID 66345088

IUPAC2-bromo-1,1-dimethyl-4-(2,2,2-trifluoroethoxy)cyclobutane
SMILESCC1(C)C(Br)CC1OCC(F)(F)F
InChIInChI=1S/C8H12BrF3O/c1-7(2)5(9)3-6(7)13-4-8(10,11)12/h5-6H,3-4H2,1-2H3
InChIKeyXCNRIOSKDHNTBA-UHFFFAOYSA-N
MW261.08 g/mol
LogP3.13
Rot. Bonds2

About 2-bromo-1,1-dimethyl-4-(2,2,2-trifluoroethoxy)cyclobutane

2-bromo-1,1-dimethyl-4-(2,2,2-trifluoroethoxy)cyclobutane (PubChem CID 66345088) has the molecular formula C8H12BrF3O and a molecular weight of 261.08 g/mol. Its IUPAC name is 2-bromo-1,1-dimethyl-4-(2,2,2-trifluoroethoxy)cyclobutane.

Molecular Properties

Compound Name2-bromo-1,1-dimethyl-4-(2,2,2-trifluoroethoxy)cyclobutane
PubChem CID66345088
Molecular FormulaC8H12BrF3O
Molecular Weight261.08 g/mol
Exact Mass260.00
IUPAC Name2-bromo-1,1-dimethyl-4-(2,2,2-trifluoroethoxy)cyclobutane
SMILESCC1(C)C(Br)CC1OCC(F)(F)F
InChIInChI=1S/C8H12BrF3O/c1-7(2)5(9)3-6(7)13-4-8(10,11)12/h5-6H,3-4H2,1-2H3
InChIKeyXCNRIOSKDHNTBA-UHFFFAOYSA-N
XLogP3.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.08
LogP ≤ 53.13
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 2-bromo-1,1-dimethyl-4-(2,2,2-trifluoroethoxy)cyclobutane?
The IUPAC name of 2-bromo-1,1-dimethyl-4-(2,2,2-trifluoroethoxy)cyclobutane (CID 66345088) is 2-bromo-1,1-dimethyl-4-(2,2,2-trifluoroethoxy)cyclobutane.
What is the SMILES notation for 2-bromo-1,1-dimethyl-4-(2,2,2-trifluoroethoxy)cyclobutane?
The canonical SMILES for 2-bromo-1,1-dimethyl-4-(2,2,2-trifluoroethoxy)cyclobutane is CC1(C)C(Br)CC1OCC(F)(F)F.
What is the InChIKey of 2-bromo-1,1-dimethyl-4-(2,2,2-trifluoroethoxy)cyclobutane?
The InChIKey is XCNRIOSKDHNTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF3O/c1-7(2)5(9)3-6(7)13-4-8(10,11)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-bromo-1,1-dimethyl-4-(2,2,2-trifluoroethoxy)cyclobutane?
2-bromo-1,1-dimethyl-4-(2,2,2-trifluoroethoxy)cyclobutane has a molecular weight of 261.08 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1-dimethyl-4-(2,2,2-trifluoroethoxy)cyclobutane is sourced from PubChem (CID 66345088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).