5,5,6,6,7,7,7-heptafluorohept-1-en-3-one

C7H5F7O — CID 101061055

IUPAC5,5,6,6,7,7,7-heptafluorohept-1-en-3-one
SMILESC=CC(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F7O/c1-2-4(15)3-5(8,9)6(10,11)7(12,13)14/h2H,1,3H2
InChIKeyJFMULQGFURREOZ-UHFFFAOYSA-N
MW238.10 g/mol
LogP2.96
Rot. Bonds4

About 5,5,6,6,7,7,7-heptafluorohept-1-en-3-one

5,5,6,6,7,7,7-heptafluorohept-1-en-3-one (PubChem CID 101061055) has the molecular formula C7H5F7O and a molecular weight of 238.10 g/mol. Its IUPAC name is 5,5,6,6,7,7,7-heptafluorohept-1-en-3-one.

Molecular Properties

Compound Name5,5,6,6,7,7,7-heptafluorohept-1-en-3-one
PubChem CID101061055
Molecular FormulaC7H5F7O
Molecular Weight238.10 g/mol
Exact Mass238.02
IUPAC Name5,5,6,6,7,7,7-heptafluorohept-1-en-3-one
SMILESC=CC(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F7O/c1-2-4(15)3-5(8,9)6(10,11)7(12,13)14/h2H,1,3H2
InChIKeyJFMULQGFURREOZ-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.10
LogP ≤ 52.96
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 5,5,6,6,7,7,7-heptafluorohept-1-en-3-one with MolForge

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

Launch Full Analysis

Related Compounds

5,5,5-trifluoropent-1-en-3-one
CID 12622108
N-(2,2,3,3,4,4,4-heptafluorobutyl)prop-2-enamide
CID 2774882
2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid
CID 87386052
(E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid
CID 146636057
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
CID 11783764
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tricosafluoro-2-methylidenetetradecanoic acid
CID 18365732
5-amino-5-hydroxyhex-1-en-3-one
CID 87129964
5,5,5-trimethoxypent-1-en-3-one
CID 150427628
S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate
CID 20727664
potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate
CID 23685990
2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol;bis(prop-2-enoate)
CID 53400248

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,7,7,7-heptafluorohept-1-en-3-one?
The IUPAC name of 5,5,6,6,7,7,7-heptafluorohept-1-en-3-one (CID 101061055) is 5,5,6,6,7,7,7-heptafluorohept-1-en-3-one.
What is the SMILES notation for 5,5,6,6,7,7,7-heptafluorohept-1-en-3-one?
The canonical SMILES for 5,5,6,6,7,7,7-heptafluorohept-1-en-3-one is C=CC(=O)CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,7,7,7-heptafluorohept-1-en-3-one?
The InChIKey is JFMULQGFURREOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F7O/c1-2-4(15)3-5(8,9)6(10,11)7(12,13)14/h2H,1,3H2.
What are the key properties of 5,5,6,6,7,7,7-heptafluorohept-1-en-3-one?
5,5,6,6,7,7,7-heptafluorohept-1-en-3-one has a molecular weight of 238.10 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,7-heptafluorohept-1-en-3-one is sourced from PubChem (CID 101061055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).