(6-bromo-4-oxo-2,3-dihydrochromen-2-yl)-trifluoroboranuide

C9H6BBrF3O2- — CID 132571084

IUPAC(6-bromo-4-oxo-2,3-dihydrochromen-2-yl)-trifluoroboranuide
SMILESO=C1CC([B-](F)(F)F)Oc2ccc(Br)cc21
InChIInChI=1S/C9H6BBrF3O2/c11-5-1-2-8-6(3-5)7(15)4-9(16-8)10(12,13)14/h1-3,9H,4H2/q-1
InChIKeyFVFGDKYZDVUTBG-UHFFFAOYSA-N
MW293.86 g/mol
LogP3.17
Rot. Bonds1

About (6-bromo-4-oxo-2,3-dihydrochromen-2-yl)-trifluoroboranuide

(6-bromo-4-oxo-2,3-dihydrochromen-2-yl)-trifluoroboranuide (PubChem CID 132571084) has the molecular formula C9H6BBrF3O2- and a molecular weight of 293.86 g/mol. Its IUPAC name is (6-bromo-4-oxo-2,3-dihydrochromen-2-yl)-trifluoroboranuide.

Molecular Properties

Compound Name(6-bromo-4-oxo-2,3-dihydrochromen-2-yl)-trifluoroboranuide
PubChem CID132571084
Molecular FormulaC9H6BBrF3O2-
Molecular Weight293.86 g/mol
Exact Mass292.96
IUPAC Name(6-bromo-4-oxo-2,3-dihydrochromen-2-yl)-trifluoroboranuide
SMILESO=C1CC([B-](F)(F)F)Oc2ccc(Br)cc21
InChIInChI=1S/C9H6BBrF3O2/c11-5-1-2-8-6(3-5)7(15)4-9(16-8)10(12,13)14/h1-3,9H,4H2/q-1
InChIKeyFVFGDKYZDVUTBG-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.86
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-4-oxo-2,3-dihydrochromen-2-yl)-trifluoroboranuide?
The IUPAC name of (6-bromo-4-oxo-2,3-dihydrochromen-2-yl)-trifluoroboranuide (CID 132571084) is (6-bromo-4-oxo-2,3-dihydrochromen-2-yl)-trifluoroboranuide.
What is the SMILES notation for (6-bromo-4-oxo-2,3-dihydrochromen-2-yl)-trifluoroboranuide?
The canonical SMILES for (6-bromo-4-oxo-2,3-dihydrochromen-2-yl)-trifluoroboranuide is O=C1CC([B-](F)(F)F)Oc2ccc(Br)cc21.
What is the InChIKey of (6-bromo-4-oxo-2,3-dihydrochromen-2-yl)-trifluoroboranuide?
The InChIKey is FVFGDKYZDVUTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BBrF3O2/c11-5-1-2-8-6(3-5)7(15)4-9(16-8)10(12,13)14/h1-3,9H,4H2/q-1.
What are the key properties of (6-bromo-4-oxo-2,3-dihydrochromen-2-yl)-trifluoroboranuide?
(6-bromo-4-oxo-2,3-dihydrochromen-2-yl)-trifluoroboranuide has a molecular weight of 293.86 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-4-oxo-2,3-dihydrochromen-2-yl)-trifluoroboranuide is sourced from PubChem (CID 132571084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).