(E)-1-(5-bromo-3-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one

C10H5BrF5NO — CID 118431809

IUPAC(E)-1-(5-bromo-3-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one
SMILESO=C(/C=C/c1cncc(Br)c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5BrF5NO/c11-7-3-6(4-17-5-7)1-2-8(18)9(12,13)10(14,15)16/h1-5H/b2-1+
InChIKeyRQAUCOYLHNDZMX-OWOJBTEDSA-N
MW330.05 g/mol
LogP3.62
Rot. Bonds3

About (E)-1-(5-bromo-3-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one

(E)-1-(5-bromo-3-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one (PubChem CID 118431809) has the molecular formula C10H5BrF5NO and a molecular weight of 330.05 g/mol. Its IUPAC name is (E)-1-(5-bromo-3-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(5-bromo-3-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one
PubChem CID118431809
Molecular FormulaC10H5BrF5NO
Molecular Weight330.05 g/mol
Exact Mass328.95
IUPAC Name(E)-1-(5-bromo-3-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one
SMILESO=C(/C=C/c1cncc(Br)c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5BrF5NO/c11-7-3-6(4-17-5-7)1-2-8(18)9(12,13)10(14,15)16/h1-5H/b2-1+
InChIKeyRQAUCOYLHNDZMX-OWOJBTEDSA-N
XLogP3.62
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.05
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromo-3-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one?
The IUPAC name of (E)-1-(5-bromo-3-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one (CID 118431809) is (E)-1-(5-bromo-3-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one.
What is the SMILES notation for (E)-1-(5-bromo-3-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one?
The canonical SMILES for (E)-1-(5-bromo-3-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one is O=C(/C=C/c1cncc(Br)c1)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-1-(5-bromo-3-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one?
The InChIKey is RQAUCOYLHNDZMX-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H5BrF5NO/c11-7-3-6(4-17-5-7)1-2-8(18)9(12,13)10(14,15)16/h1-5H/b2-1+.
What are the key properties of (E)-1-(5-bromo-3-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one?
(E)-1-(5-bromo-3-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one has a molecular weight of 330.05 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-3-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one is sourced from PubChem (CID 118431809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).