(E)-6,6,7,7-tetrafluoro-3-methyl-1-phenylhept-2-en-1-one

C14H14F4O — CID 122371780

IUPAC(E)-6,6,7,7-tetrafluoro-3-methyl-1-phenylhept-2-en-1-one
SMILESC/C(=C\C(=O)c1ccccc1)CCC(F)(F)C(F)F
InChIInChI=1S/C14H14F4O/c1-10(7-8-14(17,18)13(15)16)9-12(19)11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3/b10-9+
InChIKeyKORVMCQQHNKEGV-MDZDMXLPSA-N
MW274.26 g/mol
LogP4.50
Rot. Bonds6

About (E)-6,6,7,7-tetrafluoro-3-methyl-1-phenylhept-2-en-1-one

(E)-6,6,7,7-tetrafluoro-3-methyl-1-phenylhept-2-en-1-one (PubChem CID 122371780) has the molecular formula C14H14F4O and a molecular weight of 274.26 g/mol. Its IUPAC name is (E)-6,6,7,7-tetrafluoro-3-methyl-1-phenylhept-2-en-1-one.

Molecular Properties

Compound Name(E)-6,6,7,7-tetrafluoro-3-methyl-1-phenylhept-2-en-1-one
PubChem CID122371780
Molecular FormulaC14H14F4O
Molecular Weight274.26 g/mol
Exact Mass274.10
IUPAC Name(E)-6,6,7,7-tetrafluoro-3-methyl-1-phenylhept-2-en-1-one
SMILESC/C(=C\C(=O)c1ccccc1)CCC(F)(F)C(F)F
InChIInChI=1S/C14H14F4O/c1-10(7-8-14(17,18)13(15)16)9-12(19)11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3/b10-9+
InChIKeyKORVMCQQHNKEGV-MDZDMXLPSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 54.50
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'}

Analyze (E)-6,6,7,7-tetrafluoro-3-methyl-1-phenylhept-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-6,6,7,7-tetrafluoro-3-methyl-1-phenylhept-2-en-1-one?
The IUPAC name of (E)-6,6,7,7-tetrafluoro-3-methyl-1-phenylhept-2-en-1-one (CID 122371780) is (E)-6,6,7,7-tetrafluoro-3-methyl-1-phenylhept-2-en-1-one.
What is the SMILES notation for (E)-6,6,7,7-tetrafluoro-3-methyl-1-phenylhept-2-en-1-one?
The canonical SMILES for (E)-6,6,7,7-tetrafluoro-3-methyl-1-phenylhept-2-en-1-one is C/C(=C\C(=O)c1ccccc1)CCC(F)(F)C(F)F.
What is the InChIKey of (E)-6,6,7,7-tetrafluoro-3-methyl-1-phenylhept-2-en-1-one?
The InChIKey is KORVMCQQHNKEGV-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H14F4O/c1-10(7-8-14(17,18)13(15)16)9-12(19)11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3/b10-9+.
What are the key properties of (E)-6,6,7,7-tetrafluoro-3-methyl-1-phenylhept-2-en-1-one?
(E)-6,6,7,7-tetrafluoro-3-methyl-1-phenylhept-2-en-1-one has a molecular weight of 274.26 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6,7,7-tetrafluoro-3-methyl-1-phenylhept-2-en-1-one is sourced from PubChem (CID 122371780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).