ethenyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate

C18H12BrF3O4 — CID 146692337

IUPACethenyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate
SMILESC=COC(=O)COc1cc(Br)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C18H12BrF3O4/c1-2-25-15(23)9-26-10-7-13-16(14(19)8-10)11-5-3-4-6-12(11)17(13,24)18(20,21)22/h2-8,24H,1,9H2
InChIKeyQIYKHYGHIRJNJK-UHFFFAOYSA-N
MW429.19 g/mol
LogP4.29
Rot. Bonds4

About ethenyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate

ethenyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate (PubChem CID 146692337) has the molecular formula C18H12BrF3O4 and a molecular weight of 429.19 g/mol. Its IUPAC name is ethenyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate.

Molecular Properties

Compound Nameethenyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate
PubChem CID146692337
Molecular FormulaC18H12BrF3O4
Molecular Weight429.19 g/mol
Exact Mass427.99
IUPAC Nameethenyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate
SMILESC=COC(=O)COc1cc(Br)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C18H12BrF3O4/c1-2-25-15(23)9-26-10-7-13-16(14(19)8-10)11-5-3-4-6-12(11)17(13,24)18(20,21)22/h2-8,24H,1,9H2
InChIKeyQIYKHYGHIRJNJK-UHFFFAOYSA-N
XLogP4.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.19
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-Bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
CID 59492661
2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-methylacetamide
CID 59492672
Methyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate
CID 59492911
Methyl 2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate
CID 59493022
2-[9-Hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypropanoic acid
CID 91667400
2-[9-Hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetic acid
CID 59492821
2-[4-Bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetic acid
CID 59492997
(9R)-4-bromo-2-(3-hydroxy-3-methylbutoxy)-9-(trifluoromethyl)fluoren-9-ol
CID 138674126
4-Bromo-2-(2-hydroxyethoxy)-9-(trifluoromethyl)fluoren-9-ol
CID 143972374
Ethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate
CID 151896497
Ethyl 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate
CID 155686294
Ethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetate
CID 156405143

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate?
The IUPAC name of ethenyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate (CID 146692337) is ethenyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate.
What is the SMILES notation for ethenyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate?
The canonical SMILES for ethenyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate is C=COC(=O)COc1cc(Br)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of ethenyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate?
The InChIKey is QIYKHYGHIRJNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF3O4/c1-2-25-15(23)9-26-10-7-13-16(14(19)8-10)11-5-3-4-6-12(11)17(13,24)18(20,21)22/h2-8,24H,1,9H2.
What are the key properties of ethenyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate?
ethenyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate has a molecular weight of 429.19 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate is sourced from PubChem (CID 146692337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).