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

C17H12BrF3O4 — CID 59492911

IUPACmethyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate
SMILESCOC(=O)COc1cc(Br)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C17H12BrF3O4/c1-24-14(22)8-25-9-6-12-15(13(18)7-9)10-4-2-3-5-11(10)16(12,23)17(19,20)21/h2-7,23H,8H2,1H3
InChIKeyXNAWHPNAHWCHFR-UHFFFAOYSA-N
MW417.18 g/mol
LogP3.78
Rot. Bonds3

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

methyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate (PubChem CID 59492911) has the molecular formula C17H12BrF3O4 and a molecular weight of 417.18 g/mol. Its IUPAC name is methyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate
PubChem CID59492911
Molecular FormulaC17H12BrF3O4
Molecular Weight417.18 g/mol
Exact Mass415.99
IUPAC Namemethyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate
SMILESCOC(=O)COc1cc(Br)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C17H12BrF3O4/c1-24-14(22)8-25-9-6-12-15(13(18)7-9)10-4-2-3-5-11(10)16(12,23)17(19,20)21/h2-7,23H,8H2,1H3
InChIKeyXNAWHPNAHWCHFR-UHFFFAOYSA-N
XLogP3.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.18
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate?
The IUPAC name of methyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate (CID 59492911) is methyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate.
What is the SMILES notation for methyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate?
The canonical SMILES for methyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate is COC(=O)COc1cc(Br)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of methyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate?
The InChIKey is XNAWHPNAHWCHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3O4/c1-24-14(22)8-25-9-6-12-15(13(18)7-9)10-4-2-3-5-11(10)16(12,23)17(19,20)21/h2-7,23H,8H2,1H3.
What are the key properties of methyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate?
methyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate has a molecular weight of 417.18 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate is sourced from PubChem (CID 59492911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).