1-bromo-2-(2,2,2-trifluoroethoxymethyl)pentane

C8H14BrF3O — CID 65010979

IUPAC1-bromo-2-(2,2,2-trifluoroethoxymethyl)pentane
SMILESCCCC(CBr)COCC(F)(F)F
InChIInChI=1S/C8H14BrF3O/c1-2-3-7(4-9)5-13-6-8(10,11)12/h7H,2-6H2,1H3
InChIKeyIXXWKUNEGDMTIR-UHFFFAOYSA-N
MW263.10 g/mol
LogP3.38
Rot. Bonds6

About 1-bromo-2-(2,2,2-trifluoroethoxymethyl)pentane

1-bromo-2-(2,2,2-trifluoroethoxymethyl)pentane (PubChem CID 65010979) has the molecular formula C8H14BrF3O and a molecular weight of 263.10 g/mol. Its IUPAC name is 1-bromo-2-(2,2,2-trifluoroethoxymethyl)pentane.

Molecular Properties

Compound Name1-bromo-2-(2,2,2-trifluoroethoxymethyl)pentane
PubChem CID65010979
Molecular FormulaC8H14BrF3O
Molecular Weight263.10 g/mol
Exact Mass262.02
IUPAC Name1-bromo-2-(2,2,2-trifluoroethoxymethyl)pentane
SMILESCCCC(CBr)COCC(F)(F)F
InChIInChI=1S/C8H14BrF3O/c1-2-3-7(4-9)5-13-6-8(10,11)12/h7H,2-6H2,1H3
InChIKeyIXXWKUNEGDMTIR-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.10
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-bromo-2-(2,2,2-trifluoroethoxymethyl)pentane?
The IUPAC name of 1-bromo-2-(2,2,2-trifluoroethoxymethyl)pentane (CID 65010979) is 1-bromo-2-(2,2,2-trifluoroethoxymethyl)pentane.
What is the SMILES notation for 1-bromo-2-(2,2,2-trifluoroethoxymethyl)pentane?
The canonical SMILES for 1-bromo-2-(2,2,2-trifluoroethoxymethyl)pentane is CCCC(CBr)COCC(F)(F)F.
What is the InChIKey of 1-bromo-2-(2,2,2-trifluoroethoxymethyl)pentane?
The InChIKey is IXXWKUNEGDMTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrF3O/c1-2-3-7(4-9)5-13-6-8(10,11)12/h7H,2-6H2,1H3.
What are the key properties of 1-bromo-2-(2,2,2-trifluoroethoxymethyl)pentane?
1-bromo-2-(2,2,2-trifluoroethoxymethyl)pentane has a molecular weight of 263.10 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2,2,2-trifluoroethoxymethyl)pentane is sourced from PubChem (CID 65010979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).