4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylhept-2-en-1-one

C13H7F9O — CID 86161287

IUPAC4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylhept-2-en-1-one
SMILESO=C(C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H7F9O/c14-10(15,11(16,17)12(18,19)13(20,21)22)7-6-9(23)8-4-2-1-3-5-8/h1-7H
InChIKeyMIPIUELEMUANSH-UHFFFAOYSA-N
MW350.18 g/mol
LogP4.89
Rot. Bonds5

About 4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylhept-2-en-1-one

4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylhept-2-en-1-one (PubChem CID 86161287) has the molecular formula C13H7F9O and a molecular weight of 350.18 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylhept-2-en-1-one.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylhept-2-en-1-one
PubChem CID86161287
Molecular FormulaC13H7F9O
Molecular Weight350.18 g/mol
Exact Mass350.04
IUPAC Name4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylhept-2-en-1-one
SMILESO=C(C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H7F9O/c14-10(15,11(16,17)12(18,19)13(20,21)22)7-6-9(23)8-4-2-1-3-5-8/h1-7H
InChIKeyMIPIUELEMUANSH-UHFFFAOYSA-N
XLogP4.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 54.89
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylhept-2-en-1-one?
The IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylhept-2-en-1-one (CID 86161287) is 4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylhept-2-en-1-one.
What is the SMILES notation for 4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylhept-2-en-1-one?
The canonical SMILES for 4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylhept-2-en-1-one is O=C(C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylhept-2-en-1-one?
The InChIKey is MIPIUELEMUANSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F9O/c14-10(15,11(16,17)12(18,19)13(20,21)22)7-6-9(23)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylhept-2-en-1-one?
4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylhept-2-en-1-one has a molecular weight of 350.18 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylhept-2-en-1-one is sourced from PubChem (CID 86161287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).