2-(3-bromopropoxy)-1,1,1,2,3,3,3-heptafluoropropane

C6H6BrF7O — CID 59689354

IUPAC2-(3-bromopropoxy)-1,1,1,2,3,3,3-heptafluoropropane
SMILESFC(F)(F)C(F)(OCCCBr)C(F)(F)F
InChIInChI=1S/C6H6BrF7O/c7-2-1-3-15-4(8,5(9,10)11)6(12,13)14/h1-3H2
InChIKeyZFISDNLFBQOCNR-UHFFFAOYSA-N
MW307.00 g/mol
LogP3.58
Rot. Bonds4

About 2-(3-bromopropoxy)-1,1,1,2,3,3,3-heptafluoropropane

2-(3-bromopropoxy)-1,1,1,2,3,3,3-heptafluoropropane (PubChem CID 59689354) has the molecular formula C6H6BrF7O and a molecular weight of 307.00 g/mol. Its IUPAC name is 2-(3-bromopropoxy)-1,1,1,2,3,3,3-heptafluoropropane.

Molecular Properties

Compound Name2-(3-bromopropoxy)-1,1,1,2,3,3,3-heptafluoropropane
PubChem CID59689354
Molecular FormulaC6H6BrF7O
Molecular Weight307.00 g/mol
Exact Mass305.95
IUPAC Name2-(3-bromopropoxy)-1,1,1,2,3,3,3-heptafluoropropane
SMILESFC(F)(F)C(F)(OCCCBr)C(F)(F)F
InChIInChI=1S/C6H6BrF7O/c7-2-1-3-15-4(8,5(9,10)11)6(12,13)14/h1-3H2
InChIKeyZFISDNLFBQOCNR-UHFFFAOYSA-N
XLogP3.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.00
LogP ≤ 53.58
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 2-(3-bromopropoxy)-1,1,1,2,3,3,3-heptafluoropropane?
The IUPAC name of 2-(3-bromopropoxy)-1,1,1,2,3,3,3-heptafluoropropane (CID 59689354) is 2-(3-bromopropoxy)-1,1,1,2,3,3,3-heptafluoropropane.
What is the SMILES notation for 2-(3-bromopropoxy)-1,1,1,2,3,3,3-heptafluoropropane?
The canonical SMILES for 2-(3-bromopropoxy)-1,1,1,2,3,3,3-heptafluoropropane is FC(F)(F)C(F)(OCCCBr)C(F)(F)F.
What is the InChIKey of 2-(3-bromopropoxy)-1,1,1,2,3,3,3-heptafluoropropane?
The InChIKey is ZFISDNLFBQOCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF7O/c7-2-1-3-15-4(8,5(9,10)11)6(12,13)14/h1-3H2.
What are the key properties of 2-(3-bromopropoxy)-1,1,1,2,3,3,3-heptafluoropropane?
2-(3-bromopropoxy)-1,1,1,2,3,3,3-heptafluoropropane has a molecular weight of 307.00 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropoxy)-1,1,1,2,3,3,3-heptafluoropropane is sourced from PubChem (CID 59689354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).