3-(bromomethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)hexane

C10H18BrF3O — CID 66050660

IUPAC3-(bromomethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)hexane
SMILESCCCC(C)(CBr)CCOCC(F)(F)F
InChIInChI=1S/C10H18BrF3O/c1-3-4-9(2,7-11)5-6-15-8-10(12,13)14/h3-8H2,1-2H3
InChIKeySZZVOCIBCJMETO-UHFFFAOYSA-N
MW291.15 g/mol
LogP4.16
Rot. Bonds7

About 3-(bromomethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)hexane

3-(bromomethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)hexane (PubChem CID 66050660) has the molecular formula C10H18BrF3O and a molecular weight of 291.15 g/mol. Its IUPAC name is 3-(bromomethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)hexane.

Molecular Properties

Compound Name3-(bromomethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)hexane
PubChem CID66050660
Molecular FormulaC10H18BrF3O
Molecular Weight291.15 g/mol
Exact Mass290.05
IUPAC Name3-(bromomethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)hexane
SMILESCCCC(C)(CBr)CCOCC(F)(F)F
InChIInChI=1S/C10H18BrF3O/c1-3-4-9(2,7-11)5-6-15-8-10(12,13)14/h3-8H2,1-2H3
InChIKeySZZVOCIBCJMETO-UHFFFAOYSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 54.16
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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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)hexane?
The IUPAC name of 3-(bromomethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)hexane (CID 66050660) is 3-(bromomethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)hexane.
What is the SMILES notation for 3-(bromomethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)hexane?
The canonical SMILES for 3-(bromomethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)hexane is CCCC(C)(CBr)CCOCC(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)hexane?
The InChIKey is SZZVOCIBCJMETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrF3O/c1-3-4-9(2,7-11)5-6-15-8-10(12,13)14/h3-8H2,1-2H3.
What are the key properties of 3-(bromomethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)hexane?
3-(bromomethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)hexane has a molecular weight of 291.15 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)hexane is sourced from PubChem (CID 66050660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).