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

C11H19BrF2O — CID 82005271

IUPAC1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cycloheptane
SMILESFC(F)COCC1(CBr)CCCCCC1
InChIInChI=1S/C11H19BrF2O/c12-8-11(9-15-7-10(13)14)5-3-1-2-4-6-11/h10H,1-9H2
InChIKeyNACMMLVGQVBEAA-UHFFFAOYSA-N
MW285.17 g/mol
LogP4.00
Rot. Bonds5

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

1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cycloheptane (PubChem CID 82005271) has the molecular formula C11H19BrF2O and a molecular weight of 285.17 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cycloheptane
PubChem CID82005271
Molecular FormulaC11H19BrF2O
Molecular Weight285.17 g/mol
Exact Mass284.06
IUPAC Name1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cycloheptane
SMILESFC(F)COCC1(CBr)CCCCCC1
InChIInChI=1S/C11H19BrF2O/c12-8-11(9-15-7-10(13)14)5-3-1-2-4-6-11/h10H,1-9H2
InChIKeyNACMMLVGQVBEAA-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 54.00
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)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cycloheptane (CID 82005271) is 1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cycloheptane is FC(F)COCC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cycloheptane?
The InChIKey is NACMMLVGQVBEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrF2O/c12-8-11(9-15-7-10(13)14)5-3-1-2-4-6-11/h10H,1-9H2.
What are the key properties of 1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cycloheptane?
1-(bromomethyl)-1-(2,2-difluoroethoxymethyl)cycloheptane has a molecular weight of 285.17 g/mol, XLogP of 4.00, 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)cycloheptane is sourced from PubChem (CID 82005271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).