1-(bromomethyl)-4-[[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]methyl]cyclohexane

C11H15BrF6O2 — CID 19099392

IUPAC1-(bromomethyl)-4-[[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]methyl]cyclohexane
SMILESFC(OC(F)(F)F)C(F)(F)OCC1CCC(CBr)CC1
InChIInChI=1S/C11H15BrF6O2/c12-5-7-1-3-8(4-2-7)6-19-10(14,15)9(13)20-11(16,17)18/h7-9H,1-6H2
InChIKeyJEIVWEBJPQPTNJ-UHFFFAOYSA-N
MW373.13 g/mol
LogP4.63
Rot. Bonds6

About 1-(bromomethyl)-4-[[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]methyl]cyclohexane

1-(bromomethyl)-4-[[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]methyl]cyclohexane (PubChem CID 19099392) has the molecular formula C11H15BrF6O2 and a molecular weight of 373.13 g/mol. Its IUPAC name is 1-(bromomethyl)-4-[[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]methyl]cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-[[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]methyl]cyclohexane
PubChem CID19099392
Molecular FormulaC11H15BrF6O2
Molecular Weight373.13 g/mol
Exact Mass372.02
IUPAC Name1-(bromomethyl)-4-[[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]methyl]cyclohexane
SMILESFC(OC(F)(F)F)C(F)(F)OCC1CCC(CBr)CC1
InChIInChI=1S/C11H15BrF6O2/c12-5-7-1-3-8(4-2-7)6-19-10(14,15)9(13)20-11(16,17)18/h7-9H,1-6H2
InChIKeyJEIVWEBJPQPTNJ-UHFFFAOYSA-N
XLogP4.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.13
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-4-[[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]methyl]cyclohexane?
The IUPAC name of 1-(bromomethyl)-4-[[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]methyl]cyclohexane (CID 19099392) is 1-(bromomethyl)-4-[[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]methyl]cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-[[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]methyl]cyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-[[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]methyl]cyclohexane is FC(OC(F)(F)F)C(F)(F)OCC1CCC(CBr)CC1.
What is the InChIKey of 1-(bromomethyl)-4-[[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]methyl]cyclohexane?
The InChIKey is JEIVWEBJPQPTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF6O2/c12-5-7-1-3-8(4-2-7)6-19-10(14,15)9(13)20-11(16,17)18/h7-9H,1-6H2.
What are the key properties of 1-(bromomethyl)-4-[[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]methyl]cyclohexane?
1-(bromomethyl)-4-[[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]methyl]cyclohexane has a molecular weight of 373.13 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-[[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]methyl]cyclohexane is sourced from PubChem (CID 19099392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).