1-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexane

C9H12BrF7O — CID 54446541

IUPAC1-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexane
SMILESFC(F)(F)C(F)(OCCCCCCBr)C(F)(F)F
InChIInChI=1S/C9H12BrF7O/c10-5-3-1-2-4-6-18-7(11,8(12,13)14)9(15,16)17/h1-6H2
InChIKeyWRXKMOFIYNTYOJ-UHFFFAOYSA-N
MW349.08 g/mol
LogP4.75
Rot. Bonds7

About 1-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexane

1-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexane (PubChem CID 54446541) has the molecular formula C9H12BrF7O and a molecular weight of 349.08 g/mol. Its IUPAC name is 1-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexane.

Molecular Properties

Compound Name1-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexane
PubChem CID54446541
Molecular FormulaC9H12BrF7O
Molecular Weight349.08 g/mol
Exact Mass348.00
IUPAC Name1-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexane
SMILESFC(F)(F)C(F)(OCCCCCCBr)C(F)(F)F
InChIInChI=1S/C9H12BrF7O/c10-5-3-1-2-4-6-18-7(11,8(12,13)14)9(15,16)17/h1-6H2
InChIKeyWRXKMOFIYNTYOJ-UHFFFAOYSA-N
XLogP4.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.08
LogP ≤ 54.75
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-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexane?
The IUPAC name of 1-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexane (CID 54446541) is 1-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexane.
What is the SMILES notation for 1-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexane?
The canonical SMILES for 1-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexane is FC(F)(F)C(F)(OCCCCCCBr)C(F)(F)F.
What is the InChIKey of 1-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexane?
The InChIKey is WRXKMOFIYNTYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF7O/c10-5-3-1-2-4-6-18-7(11,8(12,13)14)9(15,16)17/h1-6H2.
What are the key properties of 1-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexane?
1-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexane has a molecular weight of 349.08 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexane is sourced from PubChem (CID 54446541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).