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

C10H16BrF3O — CID 82795107

IUPAC2-bromo-1,1-dimethyl-4-(4,4,4-trifluorobutoxy)cyclobutane
SMILESCC1(C)C(Br)CC1OCCCC(F)(F)F
InChIInChI=1S/C10H16BrF3O/c1-9(2)7(11)6-8(9)15-5-3-4-10(12,13)14/h7-8H,3-6H2,1-2H3
InChIKeyLDRYHDOFNPOEJU-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.91
Rot. Bonds4

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

2-bromo-1,1-dimethyl-4-(4,4,4-trifluorobutoxy)cyclobutane (PubChem CID 82795107) has the molecular formula C10H16BrF3O and a molecular weight of 289.14 g/mol. Its IUPAC name is 2-bromo-1,1-dimethyl-4-(4,4,4-trifluorobutoxy)cyclobutane.

Molecular Properties

Compound Name2-bromo-1,1-dimethyl-4-(4,4,4-trifluorobutoxy)cyclobutane
PubChem CID82795107
Molecular FormulaC10H16BrF3O
Molecular Weight289.14 g/mol
Exact Mass288.03
IUPAC Name2-bromo-1,1-dimethyl-4-(4,4,4-trifluorobutoxy)cyclobutane
SMILESCC1(C)C(Br)CC1OCCCC(F)(F)F
InChIInChI=1S/C10H16BrF3O/c1-9(2)7(11)6-8(9)15-5-3-4-10(12,13)14/h7-8H,3-6H2,1-2H3
InChIKeyLDRYHDOFNPOEJU-UHFFFAOYSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,1-dimethyl-4-(4,4,4-trifluorobutoxy)cyclobutane?
The IUPAC name of 2-bromo-1,1-dimethyl-4-(4,4,4-trifluorobutoxy)cyclobutane (CID 82795107) is 2-bromo-1,1-dimethyl-4-(4,4,4-trifluorobutoxy)cyclobutane.
What is the SMILES notation for 2-bromo-1,1-dimethyl-4-(4,4,4-trifluorobutoxy)cyclobutane?
The canonical SMILES for 2-bromo-1,1-dimethyl-4-(4,4,4-trifluorobutoxy)cyclobutane is CC1(C)C(Br)CC1OCCCC(F)(F)F.
What is the InChIKey of 2-bromo-1,1-dimethyl-4-(4,4,4-trifluorobutoxy)cyclobutane?
The InChIKey is LDRYHDOFNPOEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrF3O/c1-9(2)7(11)6-8(9)15-5-3-4-10(12,13)14/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-bromo-1,1-dimethyl-4-(4,4,4-trifluorobutoxy)cyclobutane?
2-bromo-1,1-dimethyl-4-(4,4,4-trifluorobutoxy)cyclobutane has a molecular weight of 289.14 g/mol, XLogP of 3.91, 4 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-(4,4,4-trifluorobutoxy)cyclobutane is sourced from PubChem (CID 82795107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).