1-bromo-2-(bromomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentane

C9H15Br2F3O — CID 79453880

IUPAC1-bromo-2-(bromomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentane
SMILESCC(CBr)(CBr)CCCOCC(F)(F)F
InChIInChI=1S/C9H15Br2F3O/c1-8(5-10,6-11)3-2-4-15-7-9(12,13)14/h2-7H2,1H3
InChIKeyKTQBSIDJISXUBX-UHFFFAOYSA-N
MW356.02 g/mol
LogP4.14
Rot. Bonds7

About 1-bromo-2-(bromomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentane

1-bromo-2-(bromomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentane (PubChem CID 79453880) has the molecular formula C9H15Br2F3O and a molecular weight of 356.02 g/mol. Its IUPAC name is 1-bromo-2-(bromomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentane.

Molecular Properties

Compound Name1-bromo-2-(bromomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentane
PubChem CID79453880
Molecular FormulaC9H15Br2F3O
Molecular Weight356.02 g/mol
Exact Mass353.94
IUPAC Name1-bromo-2-(bromomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentane
SMILESCC(CBr)(CBr)CCCOCC(F)(F)F
InChIInChI=1S/C9H15Br2F3O/c1-8(5-10,6-11)3-2-4-15-7-9(12,13)14/h2-7H2,1H3
InChIKeyKTQBSIDJISXUBX-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.02
LogP ≤ 54.14
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 1-bromo-2-(bromomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentane?
The IUPAC name of 1-bromo-2-(bromomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentane (CID 79453880) is 1-bromo-2-(bromomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentane.
What is the SMILES notation for 1-bromo-2-(bromomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentane?
The canonical SMILES for 1-bromo-2-(bromomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentane is CC(CBr)(CBr)CCCOCC(F)(F)F.
What is the InChIKey of 1-bromo-2-(bromomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentane?
The InChIKey is KTQBSIDJISXUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Br2F3O/c1-8(5-10,6-11)3-2-4-15-7-9(12,13)14/h2-7H2,1H3.
What are the key properties of 1-bromo-2-(bromomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentane?
1-bromo-2-(bromomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentane has a molecular weight of 356.02 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(bromomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentane is sourced from PubChem (CID 79453880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).