6-bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane

C12H22BrF3O — CID 64507886

IUPAC6-bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane
SMILESCC(C)(C)C(Br)CCCCCOCC(F)(F)F
InChIInChI=1S/C12H22BrF3O/c1-11(2,3)10(13)7-5-4-6-8-17-9-12(14,15)16/h10H,4-9H2,1-3H3
InChIKeySLHBWXUHFBZTRI-UHFFFAOYSA-N
MW319.21 g/mol
LogP4.94
Rot. Bonds7

About 6-bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane

6-bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane (PubChem CID 64507886) has the molecular formula C12H22BrF3O and a molecular weight of 319.21 g/mol. Its IUPAC name is 6-bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane.

Molecular Properties

Compound Name6-bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane
PubChem CID64507886
Molecular FormulaC12H22BrF3O
Molecular Weight319.21 g/mol
Exact Mass318.08
IUPAC Name6-bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane
SMILESCC(C)(C)C(Br)CCCCCOCC(F)(F)F
InChIInChI=1S/C12H22BrF3O/c1-11(2,3)10(13)7-5-4-6-8-17-9-12(14,15)16/h10H,4-9H2,1-3H3
InChIKeySLHBWXUHFBZTRI-UHFFFAOYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-Ethoxy-2,2-difluoro-8,8-dimethylnonane
CID 118527059
1-Ethoxy-7,7-difluoro-2,2,8,8-tetramethylnonane
CID 118527067
1-Ethoxy-6,6-difluoro-2,2,7,7-tetramethyloctane
CID 118527081
5-Bromo-6-methyl-1-(2,2,2-trifluoroethoxy)heptane
CID 61733309
5-Bromo-1-(2,2,2-trifluoroethoxy)octane
CID 61733509
4-Bromo-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane
CID 61733925
5-Bromo-6,6-dimethyl-1-(2,2,2-trifluoroethoxy)heptane
CID 61733927
[1-Bromo-5-(2,2,2-trifluoroethoxy)pentyl]cyclopropane
CID 63358226
5-Bromo-4-methyl-1-(2,2,2-trifluoroethoxy)heptane
CID 63560319
[1-Bromo-6-(2,2,2-trifluoroethoxy)hexyl]cyclopropane
CID 64506316
6-Bromo-1-(2,2,2-trifluoroethoxy)octane
CID 64507635
6-Bromo-7-methyl-1-(2,2,2-trifluoroethoxy)octane
CID 64508546

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane?
The IUPAC name of 6-bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane (CID 64507886) is 6-bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane.
What is the SMILES notation for 6-bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane?
The canonical SMILES for 6-bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane is CC(C)(C)C(Br)CCCCCOCC(F)(F)F.
What is the InChIKey of 6-bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane?
The InChIKey is SLHBWXUHFBZTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrF3O/c1-11(2,3)10(13)7-5-4-6-8-17-9-12(14,15)16/h10H,4-9H2,1-3H3.
What are the key properties of 6-bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane?
6-bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane has a molecular weight of 319.21 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane is sourced from PubChem (CID 64507886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).