1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cyclohexane

C9H14BrF3O — CID 62107096

IUPAC1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cyclohexane
SMILESFC(F)(F)COC1(CBr)CCCCC1
InChIInChI=1S/C9H14BrF3O/c10-6-8(4-2-1-3-5-8)14-7-9(11,12)13/h1-7H2
InChIKeyXZKPCKPNUHDARU-UHFFFAOYSA-N
MW275.11 g/mol
LogP3.66
Rot. Bonds3

About 1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cyclohexane

1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cyclohexane (PubChem CID 62107096) has the molecular formula C9H14BrF3O and a molecular weight of 275.11 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cyclohexane
PubChem CID62107096
Molecular FormulaC9H14BrF3O
Molecular Weight275.11 g/mol
Exact Mass274.02
IUPAC Name1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cyclohexane
SMILESFC(F)(F)COC1(CBr)CCCCC1
InChIInChI=1S/C9H14BrF3O/c10-6-8(4-2-1-3-5-8)14-7-9(11,12)13/h1-7H2
InChIKeyXZKPCKPNUHDARU-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
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-(2,2,2-trifluoroethoxy)cyclohexane?
The IUPAC name of 1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cyclohexane (CID 62107096) is 1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cyclohexane is FC(F)(F)COC1(CBr)CCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cyclohexane?
The InChIKey is XZKPCKPNUHDARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF3O/c10-6-8(4-2-1-3-5-8)14-7-9(11,12)13/h1-7H2.
What are the key properties of 1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cyclohexane?
1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cyclohexane has a molecular weight of 275.11 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cyclohexane is sourced from PubChem (CID 62107096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).