ethyl 2-(4-bromo-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetate

C13H14BrFO3 — CID 11067075

IUPACethyl 2-(4-bromo-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetate
SMILESCCOC(=O)CC1(O)CCc2c(Br)cc(F)cc21
InChIInChI=1S/C13H14BrFO3/c1-2-18-12(16)7-13(17)4-3-9-10(13)5-8(15)6-11(9)14/h5-6,17H,2-4,7H2,1H3
InChIKeyGTHFHJBFFQNXJV-UHFFFAOYSA-N
MW317.15 g/mol
LogP2.68
Rot. Bonds3

About ethyl 2-(4-bromo-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetate

ethyl 2-(4-bromo-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetate (PubChem CID 11067075) has the molecular formula C13H14BrFO3 and a molecular weight of 317.15 g/mol. Its IUPAC name is ethyl 2-(4-bromo-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetate
PubChem CID11067075
Molecular FormulaC13H14BrFO3
Molecular Weight317.15 g/mol
Exact Mass316.01
IUPAC Nameethyl 2-(4-bromo-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetate
SMILESCCOC(=O)CC1(O)CCc2c(Br)cc(F)cc21
InChIInChI=1S/C13H14BrFO3/c1-2-18-12(16)7-13(17)4-3-9-10(13)5-8(15)6-11(9)14/h5-6,17H,2-4,7H2,1H3
InChIKeyGTHFHJBFFQNXJV-UHFFFAOYSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetate?
The IUPAC name of ethyl 2-(4-bromo-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetate (CID 11067075) is ethyl 2-(4-bromo-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-bromo-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetate is CCOC(=O)CC1(O)CCc2c(Br)cc(F)cc21.
What is the InChIKey of ethyl 2-(4-bromo-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetate?
The InChIKey is GTHFHJBFFQNXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO3/c1-2-18-12(16)7-13(17)4-3-9-10(13)5-8(15)6-11(9)14/h5-6,17H,2-4,7H2,1H3.
What are the key properties of ethyl 2-(4-bromo-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetate?
ethyl 2-(4-bromo-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetate has a molecular weight of 317.15 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetate is sourced from PubChem (CID 11067075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).