6-bromo-1,1,1-trifluoro-5-methyloctane

C9H16BrF3 — CID 116536314

IUPAC6-bromo-1,1,1-trifluoro-5-methyloctane
SMILESCCC(Br)C(C)CCCC(F)(F)F
InChIInChI=1S/C9H16BrF3/c1-3-8(10)7(2)5-4-6-9(11,12)13/h7-8H,3-6H2,1-2H3
InChIKeyQXEJCEUPQLVBOP-UHFFFAOYSA-N
MW261.12 g/mol
LogP4.53
Rot. Bonds5

About 6-bromo-1,1,1-trifluoro-5-methyloctane

6-bromo-1,1,1-trifluoro-5-methyloctane (PubChem CID 116536314) has the molecular formula C9H16BrF3 and a molecular weight of 261.12 g/mol. Its IUPAC name is 6-bromo-1,1,1-trifluoro-5-methyloctane.

Molecular Properties

Compound Name6-bromo-1,1,1-trifluoro-5-methyloctane
PubChem CID116536314
Molecular FormulaC9H16BrF3
Molecular Weight261.12 g/mol
Exact Mass260.04
IUPAC Name6-bromo-1,1,1-trifluoro-5-methyloctane
SMILESCCC(Br)C(C)CCCC(F)(F)F
InChIInChI=1S/C9H16BrF3/c1-3-8(10)7(2)5-4-6-9(11,12)13/h7-8H,3-6H2,1-2H3
InChIKeyQXEJCEUPQLVBOP-UHFFFAOYSA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 6-bromo-1,1,1-trifluoro-5-methyloctane?
The IUPAC name of 6-bromo-1,1,1-trifluoro-5-methyloctane (CID 116536314) is 6-bromo-1,1,1-trifluoro-5-methyloctane.
What is the SMILES notation for 6-bromo-1,1,1-trifluoro-5-methyloctane?
The canonical SMILES for 6-bromo-1,1,1-trifluoro-5-methyloctane is CCC(Br)C(C)CCCC(F)(F)F.
What is the InChIKey of 6-bromo-1,1,1-trifluoro-5-methyloctane?
The InChIKey is QXEJCEUPQLVBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrF3/c1-3-8(10)7(2)5-4-6-9(11,12)13/h7-8H,3-6H2,1-2H3.
What are the key properties of 6-bromo-1,1,1-trifluoro-5-methyloctane?
6-bromo-1,1,1-trifluoro-5-methyloctane has a molecular weight of 261.12 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,1,1-trifluoro-5-methyloctane is sourced from PubChem (CID 116536314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).