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

C9H15BrF2O — CID 82006849

IUPAC1-(bromomethyl)-1-(2,2-difluoroethoxy)cyclohexane
SMILESFC(F)COC1(CBr)CCCCC1
InChIInChI=1S/C9H15BrF2O/c10-7-9(13-6-8(11)12)4-2-1-3-5-9/h8H,1-7H2
InChIKeyADMBUWUSZODZRW-UHFFFAOYSA-N
MW257.12 g/mol
LogP3.37
Rot. Bonds4

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

1-(bromomethyl)-1-(2,2-difluoroethoxy)cyclohexane (PubChem CID 82006849) has the molecular formula C9H15BrF2O and a molecular weight of 257.12 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(2,2-difluoroethoxy)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(2,2-difluoroethoxy)cyclohexane
PubChem CID82006849
Molecular FormulaC9H15BrF2O
Molecular Weight257.12 g/mol
Exact Mass256.03
IUPAC Name1-(bromomethyl)-1-(2,2-difluoroethoxy)cyclohexane
SMILESFC(F)COC1(CBr)CCCCC1
InChIInChI=1S/C9H15BrF2O/c10-7-9(13-6-8(11)12)4-2-1-3-5-9/h8H,1-7H2
InChIKeyADMBUWUSZODZRW-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 53.37
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-difluoroethoxy)cyclohexane?
The IUPAC name of 1-(bromomethyl)-1-(2,2-difluoroethoxy)cyclohexane (CID 82006849) is 1-(bromomethyl)-1-(2,2-difluoroethoxy)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-1-(2,2-difluoroethoxy)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-1-(2,2-difluoroethoxy)cyclohexane is FC(F)COC1(CBr)CCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(2,2-difluoroethoxy)cyclohexane?
The InChIKey is ADMBUWUSZODZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrF2O/c10-7-9(13-6-8(11)12)4-2-1-3-5-9/h8H,1-7H2.
What are the key properties of 1-(bromomethyl)-1-(2,2-difluoroethoxy)cyclohexane?
1-(bromomethyl)-1-(2,2-difluoroethoxy)cyclohexane has a molecular weight of 257.12 g/mol, XLogP of 3.37, 4 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-difluoroethoxy)cyclohexane is sourced from PubChem (CID 82006849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).