2-bromo-1,1-dimethyl-4-(3,3,3-trifluoropropoxy)cyclobutane

C9H14BrF3O — CID 82956874

IUPAC2-bromo-1,1-dimethyl-4-(3,3,3-trifluoropropoxy)cyclobutane
SMILESCC1(C)C(Br)CC1OCCC(F)(F)F
InChIInChI=1S/C9H14BrF3O/c1-8(2)6(10)5-7(8)14-4-3-9(11,12)13/h6-7H,3-5H2,1-2H3
InChIKeyJIJBIKUHQYVJDO-UHFFFAOYSA-N
MW275.11 g/mol
LogP3.52
Rot. Bonds3

About 2-bromo-1,1-dimethyl-4-(3,3,3-trifluoropropoxy)cyclobutane

2-bromo-1,1-dimethyl-4-(3,3,3-trifluoropropoxy)cyclobutane (PubChem CID 82956874) has the molecular formula C9H14BrF3O and a molecular weight of 275.11 g/mol. Its IUPAC name is 2-bromo-1,1-dimethyl-4-(3,3,3-trifluoropropoxy)cyclobutane.

Molecular Properties

Compound Name2-bromo-1,1-dimethyl-4-(3,3,3-trifluoropropoxy)cyclobutane
PubChem CID82956874
Molecular FormulaC9H14BrF3O
Molecular Weight275.11 g/mol
Exact Mass274.02
IUPAC Name2-bromo-1,1-dimethyl-4-(3,3,3-trifluoropropoxy)cyclobutane
SMILESCC1(C)C(Br)CC1OCCC(F)(F)F
InChIInChI=1S/C9H14BrF3O/c1-8(2)6(10)5-7(8)14-4-3-9(11,12)13/h6-7H,3-5H2,1-2H3
InChIKeyJIJBIKUHQYVJDO-UHFFFAOYSA-N
XLogP3.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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 2-bromo-1,1-dimethyl-4-(3,3,3-trifluoropropoxy)cyclobutane?
The IUPAC name of 2-bromo-1,1-dimethyl-4-(3,3,3-trifluoropropoxy)cyclobutane (CID 82956874) is 2-bromo-1,1-dimethyl-4-(3,3,3-trifluoropropoxy)cyclobutane.
What is the SMILES notation for 2-bromo-1,1-dimethyl-4-(3,3,3-trifluoropropoxy)cyclobutane?
The canonical SMILES for 2-bromo-1,1-dimethyl-4-(3,3,3-trifluoropropoxy)cyclobutane is CC1(C)C(Br)CC1OCCC(F)(F)F.
What is the InChIKey of 2-bromo-1,1-dimethyl-4-(3,3,3-trifluoropropoxy)cyclobutane?
The InChIKey is JIJBIKUHQYVJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF3O/c1-8(2)6(10)5-7(8)14-4-3-9(11,12)13/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-bromo-1,1-dimethyl-4-(3,3,3-trifluoropropoxy)cyclobutane?
2-bromo-1,1-dimethyl-4-(3,3,3-trifluoropropoxy)cyclobutane has a molecular weight of 275.11 g/mol, XLogP of 3.52, 3 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-(3,3,3-trifluoropropoxy)cyclobutane is sourced from PubChem (CID 82956874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).