N-[(1S,3R)-6-bromo-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide

C11H9BrF3NO2 — CID 86622328

IUPACN-[(1S,3R)-6-bromo-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@H]1C[C@@H](O)c2ccc(Br)cc21)C(F)(F)F
InChIInChI=1S/C11H9BrF3NO2/c12-5-1-2-6-7(3-5)8(4-9(6)17)16-10(18)11(13,14)15/h1-3,8-9,17H,4H2,(H,16,18)/t8-,9+/m0/s1
InChIKeyZYYGSKUEOMNYRS-DTWKUNHWSA-N
MW324.10 g/mol
LogP2.61
Rot. Bonds1

About N-[(1S,3R)-6-bromo-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide

N-[(1S,3R)-6-bromo-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide (PubChem CID 86622328) has the molecular formula C11H9BrF3NO2 and a molecular weight of 324.10 g/mol. Its IUPAC name is N-[(1S,3R)-6-bromo-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S,3R)-6-bromo-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
PubChem CID86622328
Molecular FormulaC11H9BrF3NO2
Molecular Weight324.10 g/mol
Exact Mass322.98
IUPAC NameN-[(1S,3R)-6-bromo-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@H]1C[C@@H](O)c2ccc(Br)cc21)C(F)(F)F
InChIInChI=1S/C11H9BrF3NO2/c12-5-1-2-6-7(3-5)8(4-9(6)17)16-10(18)11(13,14)15/h1-3,8-9,17H,4H2,(H,16,18)/t8-,9+/m0/s1
InChIKeyZYYGSKUEOMNYRS-DTWKUNHWSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-6-bromo-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S,3R)-6-bromo-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide (CID 86622328) is N-[(1S,3R)-6-bromo-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S,3R)-6-bromo-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S,3R)-6-bromo-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide is O=C(N[C@H]1C[C@@H](O)c2ccc(Br)cc21)C(F)(F)F.
What is the InChIKey of N-[(1S,3R)-6-bromo-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
The InChIKey is ZYYGSKUEOMNYRS-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H9BrF3NO2/c12-5-1-2-6-7(3-5)8(4-9(6)17)16-10(18)11(13,14)15/h1-3,8-9,17H,4H2,(H,16,18)/t8-,9+/m0/s1.
What are the key properties of N-[(1S,3R)-6-bromo-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
N-[(1S,3R)-6-bromo-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide has a molecular weight of 324.10 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-6-bromo-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86622328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).