1-bromo-1,1,3,3,4,4,5,5,5-nonafluoropentan-2-one

C5BrF9O — CID 87932724

IUPAC1-bromo-1,1,3,3,4,4,5,5,5-nonafluoropentan-2-one
SMILESO=C(C(F)(F)Br)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5BrF9O/c6-3(9,10)1(16)2(7,8)4(11,12)5(13,14)15
InChIKeyXREQOJLCBFQUKJ-UHFFFAOYSA-N
MW326.94 g/mol
LogP3.38
Rot. Bonds3

About 1-bromo-1,1,3,3,4,4,5,5,5-nonafluoropentan-2-one

1-bromo-1,1,3,3,4,4,5,5,5-nonafluoropentan-2-one (PubChem CID 87932724) has the molecular formula C5BrF9O and a molecular weight of 326.94 g/mol. Its IUPAC name is 1-bromo-1,1,3,3,4,4,5,5,5-nonafluoropentan-2-one.

Molecular Properties

Compound Name1-bromo-1,1,3,3,4,4,5,5,5-nonafluoropentan-2-one
PubChem CID87932724
Molecular FormulaC5BrF9O
Molecular Weight326.94 g/mol
Exact Mass325.90
IUPAC Name1-bromo-1,1,3,3,4,4,5,5,5-nonafluoropentan-2-one
SMILESO=C(C(F)(F)Br)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5BrF9O/c6-3(9,10)1(16)2(7,8)4(11,12)5(13,14)15
InChIKeyXREQOJLCBFQUKJ-UHFFFAOYSA-N
XLogP3.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.94
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1,3,3,4,4,5,5,5-nonafluoropentan-2-one?
The IUPAC name of 1-bromo-1,1,3,3,4,4,5,5,5-nonafluoropentan-2-one (CID 87932724) is 1-bromo-1,1,3,3,4,4,5,5,5-nonafluoropentan-2-one.
What is the SMILES notation for 1-bromo-1,1,3,3,4,4,5,5,5-nonafluoropentan-2-one?
The canonical SMILES for 1-bromo-1,1,3,3,4,4,5,5,5-nonafluoropentan-2-one is O=C(C(F)(F)Br)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-bromo-1,1,3,3,4,4,5,5,5-nonafluoropentan-2-one?
The InChIKey is XREQOJLCBFQUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5BrF9O/c6-3(9,10)1(16)2(7,8)4(11,12)5(13,14)15.
What are the key properties of 1-bromo-1,1,3,3,4,4,5,5,5-nonafluoropentan-2-one?
1-bromo-1,1,3,3,4,4,5,5,5-nonafluoropentan-2-one has a molecular weight of 326.94 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1,3,3,4,4,5,5,5-nonafluoropentan-2-one is sourced from PubChem (CID 87932724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).