4-bromo-1-methylidene-2-(trifluoromethoxy)cyclohexane

C8H10BrF3O — CID 91163587

IUPAC4-bromo-1-methylidene-2-(trifluoromethoxy)cyclohexane
SMILESC=C1CCC(Br)CC1OC(F)(F)F
InChIInChI=1S/C8H10BrF3O/c1-5-2-3-6(9)4-7(5)13-8(10,11)12/h6-7H,1-4H2
InChIKeyUFCPUZSRIWJDME-UHFFFAOYSA-N
MW259.06 g/mol
LogP3.39
Rot. Bonds1

About 4-bromo-1-methylidene-2-(trifluoromethoxy)cyclohexane

4-bromo-1-methylidene-2-(trifluoromethoxy)cyclohexane (PubChem CID 91163587) has the molecular formula C8H10BrF3O and a molecular weight of 259.06 g/mol. Its IUPAC name is 4-bromo-1-methylidene-2-(trifluoromethoxy)cyclohexane.

Molecular Properties

Compound Name4-bromo-1-methylidene-2-(trifluoromethoxy)cyclohexane
PubChem CID91163587
Molecular FormulaC8H10BrF3O
Molecular Weight259.06 g/mol
Exact Mass257.99
IUPAC Name4-bromo-1-methylidene-2-(trifluoromethoxy)cyclohexane
SMILESC=C1CCC(Br)CC1OC(F)(F)F
InChIInChI=1S/C8H10BrF3O/c1-5-2-3-6(9)4-7(5)13-8(10,11)12/h6-7H,1-4H2
InChIKeyUFCPUZSRIWJDME-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.06
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methylidene-2-(trifluoromethoxy)cyclohexane?
The IUPAC name of 4-bromo-1-methylidene-2-(trifluoromethoxy)cyclohexane (CID 91163587) is 4-bromo-1-methylidene-2-(trifluoromethoxy)cyclohexane.
What is the SMILES notation for 4-bromo-1-methylidene-2-(trifluoromethoxy)cyclohexane?
The canonical SMILES for 4-bromo-1-methylidene-2-(trifluoromethoxy)cyclohexane is C=C1CCC(Br)CC1OC(F)(F)F.
What is the InChIKey of 4-bromo-1-methylidene-2-(trifluoromethoxy)cyclohexane?
The InChIKey is UFCPUZSRIWJDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF3O/c1-5-2-3-6(9)4-7(5)13-8(10,11)12/h6-7H,1-4H2.
What are the key properties of 4-bromo-1-methylidene-2-(trifluoromethoxy)cyclohexane?
4-bromo-1-methylidene-2-(trifluoromethoxy)cyclohexane has a molecular weight of 259.06 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methylidene-2-(trifluoromethoxy)cyclohexane is sourced from PubChem (CID 91163587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).