1,1,3,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one

C5H2F6O2 — CID 137182697

IUPAC1,1,3,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one
SMILESO=C(C(F)=C(O)C(F)(F)F)C(F)F
InChIInChI=1S/C5H2F6O2/c6-1(2(12)4(7)8)3(13)5(9,10)11/h4,13H
InChIKeyBXSMGFBYGNVNRV-UHFFFAOYSA-N
MW208.06 g/mol
LogP2.12
Rot. Bonds2

About 1,1,3,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one

1,1,3,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one (PubChem CID 137182697) has the molecular formula C5H2F6O2 and a molecular weight of 208.06 g/mol. Its IUPAC name is 1,1,3,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name1,1,3,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one
PubChem CID137182697
Molecular FormulaC5H2F6O2
Molecular Weight208.06 g/mol
Exact Mass208.00
IUPAC Name1,1,3,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one
SMILESO=C(C(F)=C(O)C(F)(F)F)C(F)F
InChIInChI=1S/C5H2F6O2/c6-1(2(12)4(7)8)3(13)5(9,10)11/h4,13H
InChIKeyBXSMGFBYGNVNRV-UHFFFAOYSA-N
XLogP2.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.06
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,1,3,5,5,5-hexafluoro-4-hydroxypent-3-en-2-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

tris((E)-1,1,1,3,5,5-hexafluoro-4-hydroxypent-3-en-2-one);neodymium
CID 165402745
tris((E)-3,3,5,7,7,7-hexafluoro-6-hydroxyhept-5-ene-2,4-dione);yttrium
CID 170943058
2,2-difluoroacetic acid;gallane
CID 173230413
copper;2,2-difluoroacetic acid
CID 88507984
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
azane;pentakis(2,2,2-trifluoroacetic acid)
CID 174693543
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516
CID 85392225
CID 85392225
sulfanium 2,2,2-trifluoroacetic acid
CID 158048002
2-amino-4,4,4-trifluoro-3-oxobutanoic acid
CID 23453164
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one
CID 134899533

Frequently Asked Questions

What is the IUPAC name of 1,1,3,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one?
The IUPAC name of 1,1,3,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one (CID 137182697) is 1,1,3,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 1,1,3,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one?
The canonical SMILES for 1,1,3,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one is O=C(C(F)=C(O)C(F)(F)F)C(F)F.
What is the InChIKey of 1,1,3,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one?
The InChIKey is BXSMGFBYGNVNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F6O2/c6-1(2(12)4(7)8)3(13)5(9,10)11/h4,13H.
What are the key properties of 1,1,3,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one?
1,1,3,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one has a molecular weight of 208.06 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 137182697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).