6-bromo-1-(2,2,2-trifluoroethoxy)heptane

C9H16BrF3O — CID 64507355

IUPAC6-bromo-1-(2,2,2-trifluoroethoxy)heptane
SMILESCC(Br)CCCCCOCC(F)(F)F
InChIInChI=1S/C9H16BrF3O/c1-8(10)5-3-2-4-6-14-7-9(11,12)13/h8H,2-7H2,1H3
InChIKeyDEWQSVZJPXOWIB-UHFFFAOYSA-N
MW277.12 g/mol
LogP3.91
Rot. Bonds7

About 6-bromo-1-(2,2,2-trifluoroethoxy)heptane

6-bromo-1-(2,2,2-trifluoroethoxy)heptane (PubChem CID 64507355) has the molecular formula C9H16BrF3O and a molecular weight of 277.12 g/mol. Its IUPAC name is 6-bromo-1-(2,2,2-trifluoroethoxy)heptane.

Molecular Properties

Compound Name6-bromo-1-(2,2,2-trifluoroethoxy)heptane
PubChem CID64507355
Molecular FormulaC9H16BrF3O
Molecular Weight277.12 g/mol
Exact Mass276.03
IUPAC Name6-bromo-1-(2,2,2-trifluoroethoxy)heptane
SMILESCC(Br)CCCCCOCC(F)(F)F
InChIInChI=1S/C9H16BrF3O/c1-8(10)5-3-2-4-6-14-7-9(11,12)13/h8H,2-7H2,1H3
InChIKeyDEWQSVZJPXOWIB-UHFFFAOYSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 53.91
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 6-bromo-1-(2,2,2-trifluoroethoxy)heptane?
The IUPAC name of 6-bromo-1-(2,2,2-trifluoroethoxy)heptane (CID 64507355) is 6-bromo-1-(2,2,2-trifluoroethoxy)heptane.
What is the SMILES notation for 6-bromo-1-(2,2,2-trifluoroethoxy)heptane?
The canonical SMILES for 6-bromo-1-(2,2,2-trifluoroethoxy)heptane is CC(Br)CCCCCOCC(F)(F)F.
What is the InChIKey of 6-bromo-1-(2,2,2-trifluoroethoxy)heptane?
The InChIKey is DEWQSVZJPXOWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrF3O/c1-8(10)5-3-2-4-6-14-7-9(11,12)13/h8H,2-7H2,1H3.
What are the key properties of 6-bromo-1-(2,2,2-trifluoroethoxy)heptane?
6-bromo-1-(2,2,2-trifluoroethoxy)heptane has a molecular weight of 277.12 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(2,2,2-trifluoroethoxy)heptane is sourced from PubChem (CID 64507355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).