2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetic acid

C12H12BrFO3 — CID 79366974

IUPAC2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetic acid
SMILESO=C(O)C(F)C1(O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C12H12BrFO3/c13-9-2-1-8-6-12(17,10(14)11(15)16)4-3-7(8)5-9/h1-2,5,10,17H,3-4,6H2,(H,15,16)
InChIKeyFUEZFFOAFVSZOD-UHFFFAOYSA-N
MW303.13 g/mol
LogP2.09
Rot. Bonds2

About 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetic acid

2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetic acid (PubChem CID 79366974) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetic acid
PubChem CID79366974
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Name2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetic acid
SMILESO=C(O)C(F)C1(O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C12H12BrFO3/c13-9-2-1-8-6-12(17,10(14)11(15)16)4-3-7(8)5-9/h1-2,5,10,17H,3-4,6H2,(H,15,16)
InChIKeyFUEZFFOAFVSZOD-UHFFFAOYSA-N
XLogP2.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetic acid (CID 79366974) is 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetic acid is O=C(O)C(F)C1(O)CCc2cc(Br)ccc2C1.
What is the InChIKey of 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetic acid?
The InChIKey is FUEZFFOAFVSZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO3/c13-9-2-1-8-6-12(17,10(14)11(15)16)4-3-7(8)5-9/h1-2,5,10,17H,3-4,6H2,(H,15,16).
What are the key properties of 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetic acid?
2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetic acid has a molecular weight of 303.13 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetic acid is sourced from PubChem (CID 79366974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).