4-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one

C11H8ClF3O2 — CID 162602228

IUPAC4-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESO=C(C=C(O)C1=CCC=C(Cl)C=C1)C(F)(F)F
InChIInChI=1S/C11H8ClF3O2/c12-8-3-1-2-7(4-5-8)9(16)6-10(17)11(13,14)15/h2-6,16H,1H2
InChIKeyXXXNVIIOZVKVBW-UHFFFAOYSA-N
MW264.63 g/mol
LogP3.57
Rot. Bonds2

About 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one

4-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (PubChem CID 162602228) has the molecular formula C11H8ClF3O2 and a molecular weight of 264.63 g/mol. Its IUPAC name is 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name4-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
PubChem CID162602228
Molecular FormulaC11H8ClF3O2
Molecular Weight264.63 g/mol
Exact Mass264.02
IUPAC Name4-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESO=C(C=C(O)C1=CCC=C(Cl)C=C1)C(F)(F)F
InChIInChI=1S/C11H8ClF3O2/c12-8-3-1-2-7(4-5-8)9(16)6-10(17)11(13,14)15/h2-6,16H,1H2
InChIKeyXXXNVIIOZVKVBW-UHFFFAOYSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.63
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5E,6E)-1,1,1,8,8-pentafluoro-4-hydroxy-7-methyl-5-prop-2-enylidenedeca-3,6-dien-2-one
CID 162686711

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The IUPAC name of 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (CID 162602228) is 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.
What is the SMILES notation for 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The canonical SMILES for 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is O=C(C=C(O)C1=CCC=C(Cl)C=C1)C(F)(F)F.
What is the InChIKey of 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The InChIKey is XXXNVIIOZVKVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3O2/c12-8-3-1-2-7(4-5-8)9(16)6-10(17)11(13,14)15/h2-6,16H,1H2.
What are the key properties of 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
4-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one has a molecular weight of 264.63 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 162602228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).