4,4,5,5,5-pentafluoro-1-(furan-2-yl)-1-hydroxypent-1-en-3-one

C9H5F5O3 — CID 74687556

IUPAC4,4,5,5,5-pentafluoro-1-(furan-2-yl)-1-hydroxypent-1-en-3-one
SMILESO=C(C=C(O)c1ccco1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F5O3/c10-8(11,9(12,13)14)7(16)4-5(15)6-2-1-3-17-6/h1-4,15H
InChIKeyMQFUAQZXOPKTSS-UHFFFAOYSA-N
MW256.13 g/mol
LogP2.95
Rot. Bonds3

About 4,4,5,5,5-pentafluoro-1-(furan-2-yl)-1-hydroxypent-1-en-3-one

4,4,5,5,5-pentafluoro-1-(furan-2-yl)-1-hydroxypent-1-en-3-one (PubChem CID 74687556) has the molecular formula C9H5F5O3 and a molecular weight of 256.13 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-1-(furan-2-yl)-1-hydroxypent-1-en-3-one.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoro-1-(furan-2-yl)-1-hydroxypent-1-en-3-one
PubChem CID74687556
Molecular FormulaC9H5F5O3
Molecular Weight256.13 g/mol
Exact Mass256.02
IUPAC Name4,4,5,5,5-pentafluoro-1-(furan-2-yl)-1-hydroxypent-1-en-3-one
SMILESO=C(C=C(O)c1ccco1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F5O3/c10-8(11,9(12,13)14)7(16)4-5(15)6-2-1-3-17-6/h1-4,15H
InChIKeyMQFUAQZXOPKTSS-UHFFFAOYSA-N
XLogP2.95
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-5,5,6,6,6-pentafluoro-4-oxohex-2-en-2-yl]furan-2-carbohydrazide
CID 6386891
(Z)-1-(furan-2-yl)-1-hydroxy-4-methylpent-1-en-3-one
CID 171991292
2,2,3,3,3-pentafluoropropanoyl furan-2-carboxylate
CID 91700723
2-fluoro-1-(furan-2-yl)-2-methylpropan-1-one
CID 130561931
zinc furan-2-carboxylic acid
CID 25022579
furan-2-carboxylic acid;gold
CID 174701575
furan-2-carboxylic acid;silver
CID 87285311
benzyl (Z)-3-(furan-2-yl)-3-hydroxyprop-2-enedithioate
CID 136716597
4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid
CID 40637844
(E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid
CID 68590353
(4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one
CID 162655979
N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)furan-2-carboxamide
CID 21204899

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoro-1-(furan-2-yl)-1-hydroxypent-1-en-3-one?
The IUPAC name of 4,4,5,5,5-pentafluoro-1-(furan-2-yl)-1-hydroxypent-1-en-3-one (CID 74687556) is 4,4,5,5,5-pentafluoro-1-(furan-2-yl)-1-hydroxypent-1-en-3-one.
What is the SMILES notation for 4,4,5,5,5-pentafluoro-1-(furan-2-yl)-1-hydroxypent-1-en-3-one?
The canonical SMILES for 4,4,5,5,5-pentafluoro-1-(furan-2-yl)-1-hydroxypent-1-en-3-one is O=C(C=C(O)c1ccco1)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,5-pentafluoro-1-(furan-2-yl)-1-hydroxypent-1-en-3-one?
The InChIKey is MQFUAQZXOPKTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O3/c10-8(11,9(12,13)14)7(16)4-5(15)6-2-1-3-17-6/h1-4,15H.
What are the key properties of 4,4,5,5,5-pentafluoro-1-(furan-2-yl)-1-hydroxypent-1-en-3-one?
4,4,5,5,5-pentafluoro-1-(furan-2-yl)-1-hydroxypent-1-en-3-one has a molecular weight of 256.13 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoro-1-(furan-2-yl)-1-hydroxypent-1-en-3-one is sourced from PubChem (CID 74687556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).