1-bromo-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)heptane

C10H14BrF7O — CID 54395856

IUPAC1-bromo-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)heptane
SMILESFC(F)(F)C(F)(OCCCCCCCBr)C(F)(F)F
InChIInChI=1S/C10H14BrF7O/c11-6-4-2-1-3-5-7-19-8(12,9(13,14)15)10(16,17)18/h1-7H2
InChIKeyVJWVJLHSGBYDID-UHFFFAOYSA-N
MW363.11 g/mol
LogP5.14
Rot. Bonds8

About 1-bromo-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)heptane

1-bromo-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)heptane (PubChem CID 54395856) has the molecular formula C10H14BrF7O and a molecular weight of 363.11 g/mol. Its IUPAC name is 1-bromo-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)heptane.

Molecular Properties

Compound Name1-bromo-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)heptane
PubChem CID54395856
Molecular FormulaC10H14BrF7O
Molecular Weight363.11 g/mol
Exact Mass362.01
IUPAC Name1-bromo-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)heptane
SMILESFC(F)(F)C(F)(OCCCCCCCBr)C(F)(F)F
InChIInChI=1S/C10H14BrF7O/c11-6-4-2-1-3-5-7-19-8(12,9(13,14)15)10(16,17)18/h1-7H2
InChIKeyVJWVJLHSGBYDID-UHFFFAOYSA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.11
LogP ≤ 55.14
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-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)heptane?
The IUPAC name of 1-bromo-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)heptane (CID 54395856) is 1-bromo-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)heptane.
What is the SMILES notation for 1-bromo-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)heptane?
The canonical SMILES for 1-bromo-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)heptane is FC(F)(F)C(F)(OCCCCCCCBr)C(F)(F)F.
What is the InChIKey of 1-bromo-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)heptane?
The InChIKey is VJWVJLHSGBYDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF7O/c11-6-4-2-1-3-5-7-19-8(12,9(13,14)15)10(16,17)18/h1-7H2.
What are the key properties of 1-bromo-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)heptane?
1-bromo-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)heptane has a molecular weight of 363.11 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)heptane is sourced from PubChem (CID 54395856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).