1,1,2,4,4,5,5-heptafluoro-5-iodopent-1-en-3-one

C5F7IO — CID 141020576

IUPAC1,1,2,4,4,5,5-heptafluoro-5-iodopent-1-en-3-one
SMILESO=C(C(F)=C(F)F)C(F)(F)C(F)(F)I
InChIInChI=1S/C5F7IO/c6-1(3(7)8)2(14)4(9,10)5(11,12)13
InChIKeyDZIHYKXYFOTJJR-UHFFFAOYSA-N
MW335.94 g/mol
LogP3.30
Rot. Bonds3

About 1,1,2,4,4,5,5-heptafluoro-5-iodopent-1-en-3-one

1,1,2,4,4,5,5-heptafluoro-5-iodopent-1-en-3-one (PubChem CID 141020576) has the molecular formula C5F7IO and a molecular weight of 335.94 g/mol. Its IUPAC name is 1,1,2,4,4,5,5-heptafluoro-5-iodopent-1-en-3-one.

Molecular Properties

Compound Name1,1,2,4,4,5,5-heptafluoro-5-iodopent-1-en-3-one
PubChem CID141020576
Molecular FormulaC5F7IO
Molecular Weight335.94 g/mol
Exact Mass335.89
IUPAC Name1,1,2,4,4,5,5-heptafluoro-5-iodopent-1-en-3-one
SMILESO=C(C(F)=C(F)F)C(F)(F)C(F)(F)I
InChIInChI=1S/C5F7IO/c6-1(3(7)8)2(14)4(9,10)5(11,12)13
InChIKeyDZIHYKXYFOTJJR-UHFFFAOYSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.94
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,2,4,4,5,5-heptafluoro-5-iodopent-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

methyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate
CID 19741883
methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate
CID 20541670
2,2,3,3-tetrafluoro-3-iodopropanamide
CID 10945538
methyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate
CID 54036213
N',N'-diethylmethanediamine;1,1,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-en-3-one;hydroiodide
CID 175320398
1,1,1,3,4,5,5,6,6,6-decafluorohex-3-en-2-one
CID 91153512
3,3,3-trifluoro-2-oxopropanoyl fluoride
CID 2782444
2-fluoro-2-iodopropanedioic acid
CID 23035987
2,2,3,4,4,4-hexafluoro-3-iodobutanoic acid
CID 19898069
1,1,2-trifluoroethyl 2,3,3-trifluoroprop-2-enoate
CID 140506877
(3Z)-1,1,2,3,4,5,5,5-octafluoropenta-1,3-diene
CID 5462741
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23-tetratetracontafluorotetracosanedioyl difluoride
CID 163363228

Frequently Asked Questions

What is the IUPAC name of 1,1,2,4,4,5,5-heptafluoro-5-iodopent-1-en-3-one?
The IUPAC name of 1,1,2,4,4,5,5-heptafluoro-5-iodopent-1-en-3-one (CID 141020576) is 1,1,2,4,4,5,5-heptafluoro-5-iodopent-1-en-3-one.
What is the SMILES notation for 1,1,2,4,4,5,5-heptafluoro-5-iodopent-1-en-3-one?
The canonical SMILES for 1,1,2,4,4,5,5-heptafluoro-5-iodopent-1-en-3-one is O=C(C(F)=C(F)F)C(F)(F)C(F)(F)I.
What is the InChIKey of 1,1,2,4,4,5,5-heptafluoro-5-iodopent-1-en-3-one?
The InChIKey is DZIHYKXYFOTJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5F7IO/c6-1(3(7)8)2(14)4(9,10)5(11,12)13.
What are the key properties of 1,1,2,4,4,5,5-heptafluoro-5-iodopent-1-en-3-one?
1,1,2,4,4,5,5-heptafluoro-5-iodopent-1-en-3-one has a molecular weight of 335.94 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,4,4,5,5-heptafluoro-5-iodopent-1-en-3-one is sourced from PubChem (CID 141020576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).