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

C12H11BrF2O3 — CID 63631365

IUPAC2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)C1(O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C12H11BrF2O3/c13-9-2-1-8-6-11(18,4-3-7(8)5-9)12(14,15)10(16)17/h1-2,5,18H,3-4,6H2,(H,16,17)
InChIKeyVOSPQQUVIGAAEL-UHFFFAOYSA-N
MW321.12 g/mol
LogP2.39
Rot. Bonds2

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

2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetic acid (PubChem CID 63631365) has the molecular formula C12H11BrF2O3 and a molecular weight of 321.12 g/mol. Its IUPAC name is 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetic acid
PubChem CID63631365
Molecular FormulaC12H11BrF2O3
Molecular Weight321.12 g/mol
Exact Mass319.99
IUPAC Name2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)C1(O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C12H11BrF2O3/c13-9-2-1-8-6-11(18,4-3-7(8)5-9)12(14,15)10(16)17/h1-2,5,18H,3-4,6H2,(H,16,17)
InChIKeyVOSPQQUVIGAAEL-UHFFFAOYSA-N
XLogP2.39
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 52.39
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)-2,2-difluoroacetic acid?
The IUPAC name of 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetic acid (CID 63631365) is 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetic acid is O=C(O)C(F)(F)C1(O)CCc2cc(Br)ccc2C1.
What is the InChIKey of 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetic acid?
The InChIKey is VOSPQQUVIGAAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2O3/c13-9-2-1-8-6-11(18,4-3-7(8)5-9)12(14,15)10(16)17/h1-2,5,18H,3-4,6H2,(H,16,17).
What are the key properties of 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetic acid?
2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2,2-difluoroacetic acid has a molecular weight of 321.12 g/mol, XLogP of 2.39, 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)-2,2-difluoroacetic acid is sourced from PubChem (CID 63631365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).