4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)octane

C13H24BrF3O — CID 66049788

IUPAC4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)octane
SMILESCCCCC(CC)(CBr)CCCOCC(F)(F)F
InChIInChI=1S/C13H24BrF3O/c1-3-5-7-12(4-2,10-14)8-6-9-18-11-13(15,16)17/h3-11H2,1-2H3
InChIKeyPJYIDJIFPCSHPJ-UHFFFAOYSA-N
MW333.23 g/mol
LogP5.33
Rot. Bonds10

About 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)octane

4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)octane (PubChem CID 66049788) has the molecular formula C13H24BrF3O and a molecular weight of 333.23 g/mol. Its IUPAC name is 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)octane.

Molecular Properties

Compound Name4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)octane
PubChem CID66049788
Molecular FormulaC13H24BrF3O
Molecular Weight333.23 g/mol
Exact Mass332.10
IUPAC Name4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)octane
SMILESCCCCC(CC)(CBr)CCCOCC(F)(F)F
InChIInChI=1S/C13H24BrF3O/c1-3-5-7-12(4-2,10-14)8-6-9-18-11-13(15,16)17/h3-11H2,1-2H3
InChIKeyPJYIDJIFPCSHPJ-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.23
LogP ≤ 55.33
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

5-(1,1-Difluoro-2-methoxyethyl)-5-methylnonane
CID 169630925
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
5-Bromo-4-methyl-1-(2,2,2-trifluoroethoxy)heptane
CID 63560319
6-Bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane
CID 64507886
6-Bromo-7-methyl-1-(2,2,2-trifluoroethoxy)octane
CID 64508546
6-Bromo-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane
CID 64717066
6-Bromo-4-methyl-1-(2,2,2-trifluoroethoxy)heptane
CID 64719925
1-(Bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane
CID 65002547
4-(Bromomethyl)-4-(2,2,2-trifluoroethoxymethyl)heptane
CID 65005937
1-(Bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cycloheptane
CID 65010008
4-(Bromomethyl)-1-(2,2,2-trifluoroethoxy)hexane
CID 66043050

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)octane?
The IUPAC name of 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)octane (CID 66049788) is 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)octane.
What is the SMILES notation for 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)octane?
The canonical SMILES for 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)octane is CCCCC(CC)(CBr)CCCOCC(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)octane?
The InChIKey is PJYIDJIFPCSHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrF3O/c1-3-5-7-12(4-2,10-14)8-6-9-18-11-13(15,16)17/h3-11H2,1-2H3.
What are the key properties of 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)octane?
4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)octane has a molecular weight of 333.23 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)octane is sourced from PubChem (CID 66049788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).