1-(5-bromo-2,4-difluorophenyl)-3-hydroxyhex-5-en-1-one

C12H11BrF2O2 — CID 121001092

IUPAC1-(5-bromo-2,4-difluorophenyl)-3-hydroxyhex-5-en-1-one
SMILESC=CCC(O)CC(=O)c1cc(Br)c(F)cc1F
InChIInChI=1S/C12H11BrF2O2/c1-2-3-7(16)4-12(17)8-5-9(13)11(15)6-10(8)14/h2,5-7,16H,1,3-4H2
InChIKeyYJMWXESBQGCIFM-UHFFFAOYSA-N
MW305.12 g/mol
LogP3.24
Rot. Bonds5

About 1-(5-bromo-2,4-difluorophenyl)-3-hydroxyhex-5-en-1-one

1-(5-bromo-2,4-difluorophenyl)-3-hydroxyhex-5-en-1-one (PubChem CID 121001092) has the molecular formula C12H11BrF2O2 and a molecular weight of 305.12 g/mol. Its IUPAC name is 1-(5-bromo-2,4-difluorophenyl)-3-hydroxyhex-5-en-1-one.

Molecular Properties

Compound Name1-(5-bromo-2,4-difluorophenyl)-3-hydroxyhex-5-en-1-one
PubChem CID121001092
Molecular FormulaC12H11BrF2O2
Molecular Weight305.12 g/mol
Exact Mass303.99
IUPAC Name1-(5-bromo-2,4-difluorophenyl)-3-hydroxyhex-5-en-1-one
SMILESC=CCC(O)CC(=O)c1cc(Br)c(F)cc1F
InChIInChI=1S/C12H11BrF2O2/c1-2-3-7(16)4-12(17)8-5-9(13)11(15)6-10(8)14/h2,5-7,16H,1,3-4H2
InChIKeyYJMWXESBQGCIFM-UHFFFAOYSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-3-hydroxyhex-5-en-1-one?
The IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-3-hydroxyhex-5-en-1-one (CID 121001092) is 1-(5-bromo-2,4-difluorophenyl)-3-hydroxyhex-5-en-1-one.
What is the SMILES notation for 1-(5-bromo-2,4-difluorophenyl)-3-hydroxyhex-5-en-1-one?
The canonical SMILES for 1-(5-bromo-2,4-difluorophenyl)-3-hydroxyhex-5-en-1-one is C=CCC(O)CC(=O)c1cc(Br)c(F)cc1F.
What is the InChIKey of 1-(5-bromo-2,4-difluorophenyl)-3-hydroxyhex-5-en-1-one?
The InChIKey is YJMWXESBQGCIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2O2/c1-2-3-7(16)4-12(17)8-5-9(13)11(15)6-10(8)14/h2,5-7,16H,1,3-4H2.
What are the key properties of 1-(5-bromo-2,4-difluorophenyl)-3-hydroxyhex-5-en-1-one?
1-(5-bromo-2,4-difluorophenyl)-3-hydroxyhex-5-en-1-one has a molecular weight of 305.12 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,4-difluorophenyl)-3-hydroxyhex-5-en-1-one is sourced from PubChem (CID 121001092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).