2-bromo-3-(4-fluorophenoxy)naphthalene-1,4-dione

C16H8BrFO3 — CID 50939126

IUPAC2-bromo-3-(4-fluorophenoxy)naphthalene-1,4-dione
SMILESO=C1C(Br)=C(Oc2ccc(F)cc2)C(=O)c2ccccc21
InChIInChI=1S/C16H8BrFO3/c17-13-14(19)11-3-1-2-4-12(11)15(20)16(13)21-10-7-5-9(18)6-8-10/h1-8H
InChIKeyBCKFWDKREDRIGV-UHFFFAOYSA-N
MW347.14 g/mol
LogP3.89
Rot. Bonds2

About 2-bromo-3-(4-fluorophenoxy)naphthalene-1,4-dione

2-bromo-3-(4-fluorophenoxy)naphthalene-1,4-dione (PubChem CID 50939126) has the molecular formula C16H8BrFO3 and a molecular weight of 347.14 g/mol. Its IUPAC name is 2-bromo-3-(4-fluorophenoxy)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-bromo-3-(4-fluorophenoxy)naphthalene-1,4-dione
PubChem CID50939126
Molecular FormulaC16H8BrFO3
Molecular Weight347.14 g/mol
Exact Mass345.96
IUPAC Name2-bromo-3-(4-fluorophenoxy)naphthalene-1,4-dione
SMILESO=C1C(Br)=C(Oc2ccc(F)cc2)C(=O)c2ccccc21
InChIInChI=1S/C16H8BrFO3/c17-13-14(19)11-3-1-2-4-12(11)15(20)16(13)21-10-7-5-9(18)6-8-10/h1-8H
InChIKeyBCKFWDKREDRIGV-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(4-fluorophenoxy)naphthalene-1,4-dione?
The IUPAC name of 2-bromo-3-(4-fluorophenoxy)naphthalene-1,4-dione (CID 50939126) is 2-bromo-3-(4-fluorophenoxy)naphthalene-1,4-dione.
What is the SMILES notation for 2-bromo-3-(4-fluorophenoxy)naphthalene-1,4-dione?
The canonical SMILES for 2-bromo-3-(4-fluorophenoxy)naphthalene-1,4-dione is O=C1C(Br)=C(Oc2ccc(F)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-bromo-3-(4-fluorophenoxy)naphthalene-1,4-dione?
The InChIKey is BCKFWDKREDRIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrFO3/c17-13-14(19)11-3-1-2-4-12(11)15(20)16(13)21-10-7-5-9(18)6-8-10/h1-8H.
What are the key properties of 2-bromo-3-(4-fluorophenoxy)naphthalene-1,4-dione?
2-bromo-3-(4-fluorophenoxy)naphthalene-1,4-dione has a molecular weight of 347.14 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(4-fluorophenoxy)naphthalene-1,4-dione is sourced from PubChem (CID 50939126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).