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

C10H17BrF2O — CID 82004150

IUPAC1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cyclohexane
SMILESFC(F)COCC1(CBr)CCCCC1
InChIInChI=1S/C10H17BrF2O/c11-7-10(4-2-1-3-5-10)8-14-6-9(12)13/h9H,1-8H2
InChIKeyMJWZRQSCGDEJLM-UHFFFAOYSA-N
MW271.14 g/mol
LogP3.61
Rot. Bonds5

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

1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cyclohexane (PubChem CID 82004150) has the molecular formula C10H17BrF2O and a molecular weight of 271.14 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cyclohexane
PubChem CID82004150
Molecular FormulaC10H17BrF2O
Molecular Weight271.14 g/mol
Exact Mass270.04
IUPAC Name1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cyclohexane
SMILESFC(F)COCC1(CBr)CCCCC1
InChIInChI=1S/C10H17BrF2O/c11-7-10(4-2-1-3-5-10)8-14-6-9(12)13/h9H,1-8H2
InChIKeyMJWZRQSCGDEJLM-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 53.61
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-difluoroethoxymethyl)cyclohexane?
The IUPAC name of 1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cyclohexane (CID 82004150) is 1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cyclohexane is FC(F)COCC1(CBr)CCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cyclohexane?
The InChIKey is MJWZRQSCGDEJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrF2O/c11-7-10(4-2-1-3-5-10)8-14-6-9(12)13/h9H,1-8H2.
What are the key properties of 1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cyclohexane?
1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cyclohexane has a molecular weight of 271.14 g/mol, XLogP of 3.61, 5 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-difluoroethoxymethyl)cyclohexane is sourced from PubChem (CID 82004150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).