(4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one

C13H9F5O — CID 46222012

IUPAC(4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one
SMILESO=C(/C=C/C=C/c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F5O/c14-12(15,13(16,17)18)11(19)9-5-4-8-10-6-2-1-3-7-10/h1-9H/b8-4+,9-5+
InChIKeyNUZMHAUWISENHO-KBXRYBNXSA-N
MW276.20 g/mol
LogP4.02
Rot. Bonds4

About (4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one

(4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one (PubChem CID 46222012) has the molecular formula C13H9F5O and a molecular weight of 276.20 g/mol. Its IUPAC name is (4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one.

Molecular Properties

Compound Name(4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one
PubChem CID46222012
Molecular FormulaC13H9F5O
Molecular Weight276.20 g/mol
Exact Mass276.06
IUPAC Name(4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one
SMILESO=C(/C=C/C=C/c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F5O/c14-12(15,13(16,17)18)11(19)9-5-4-8-10-6-2-1-3-7-10/h1-9H/b8-4+,9-5+
InChIKeyNUZMHAUWISENHO-KBXRYBNXSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one
CID 162655979
(1Z,3Z,6Z,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
CID 51568438
(1E,3E,7E,9E)-1,10-diphenyldeca-1,3,7,9-tetraene-5,6-dione
CID 6152775
5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
7-phenylhepta-1,4,6-trien-3-one
CID 85345780
ethene;5-phenylpenta-2,4-dienoic acid
CID 161205053
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
4-phenylbuta-1,3-dienylbenzene
CID 162273071
N-hydroxy-7-phenylhepta-2,4,6-trienamide
CID 71362968
(3E,5E)-6-(4-bromophenyl)-1,1,1-trifluorohexa-3,5-dien-2-one
CID 10780875
4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid
CID 87778238
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one?
The IUPAC name of (4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one (CID 46222012) is (4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one.
What is the SMILES notation for (4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one?
The canonical SMILES for (4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one is O=C(/C=C/C=C/c1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of (4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one?
The InChIKey is NUZMHAUWISENHO-KBXRYBNXSA-N. The full InChI is InChI=1S/C13H9F5O/c14-12(15,13(16,17)18)11(19)9-5-4-8-10-6-2-1-3-7-10/h1-9H/b8-4+,9-5+.
What are the key properties of (4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one?
(4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one has a molecular weight of 276.20 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one is sourced from PubChem (CID 46222012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).