3-bromo-8-chloro-6-fluoro-2,3-dihydrochromen-4-one

C9H5BrClFO2 — CID 71519214

IUPAC3-bromo-8-chloro-6-fluoro-2,3-dihydrochromen-4-one
SMILESO=C1c2cc(F)cc(Cl)c2OCC1Br
InChIInChI=1S/C9H5BrClFO2/c10-6-3-14-9-5(8(6)13)1-4(12)2-7(9)11/h1-2,6H,3H2
InChIKeyUJKIRHGFXHZWIC-UHFFFAOYSA-N
MW279.49 g/mol
LogP2.82
Rot. Bonds

About 3-bromo-8-chloro-6-fluoro-2,3-dihydrochromen-4-one

3-bromo-8-chloro-6-fluoro-2,3-dihydrochromen-4-one (PubChem CID 71519214) has the molecular formula C9H5BrClFO2 and a molecular weight of 279.49 g/mol. Its IUPAC name is 3-bromo-8-chloro-6-fluoro-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-bromo-8-chloro-6-fluoro-2,3-dihydrochromen-4-one
PubChem CID71519214
Molecular FormulaC9H5BrClFO2
Molecular Weight279.49 g/mol
Exact Mass277.91
IUPAC Name3-bromo-8-chloro-6-fluoro-2,3-dihydrochromen-4-one
SMILESO=C1c2cc(F)cc(Cl)c2OCC1Br
InChIInChI=1S/C9H5BrClFO2/c10-6-3-14-9-5(8(6)13)1-4(12)2-7(9)11/h1-2,6H,3H2
InChIKeyUJKIRHGFXHZWIC-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-chloro-6-fluoro-2,3-dihydrochromen-4-one?
The IUPAC name of 3-bromo-8-chloro-6-fluoro-2,3-dihydrochromen-4-one (CID 71519214) is 3-bromo-8-chloro-6-fluoro-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-bromo-8-chloro-6-fluoro-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-bromo-8-chloro-6-fluoro-2,3-dihydrochromen-4-one is O=C1c2cc(F)cc(Cl)c2OCC1Br.
What is the InChIKey of 3-bromo-8-chloro-6-fluoro-2,3-dihydrochromen-4-one?
The InChIKey is UJKIRHGFXHZWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClFO2/c10-6-3-14-9-5(8(6)13)1-4(12)2-7(9)11/h1-2,6H,3H2.
What are the key properties of 3-bromo-8-chloro-6-fluoro-2,3-dihydrochromen-4-one?
3-bromo-8-chloro-6-fluoro-2,3-dihydrochromen-4-one has a molecular weight of 279.49 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-chloro-6-fluoro-2,3-dihydrochromen-4-one is sourced from PubChem (CID 71519214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).