1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one

C21H22Br2F2O3 — CID 122542604

IUPAC1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one
SMILESO=C(CCCCOc1ccc(Br)c(F)c1)CCCCOc1ccc(Br)c(F)c1
InChIInChI=1S/C21H22Br2F2O3/c22-18-9-7-16(13-20(18)24)27-11-3-1-5-15(26)6-2-4-12-28-17-8-10-19(23)21(25)14-17/h7-10,13-14H,1-6,11-12H2
InChIKeyPRLWNAUAYLEIIJ-UHFFFAOYSA-N
MW520.21 g/mol
LogP6.86
Rot. Bonds12

About 1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one

1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one (PubChem CID 122542604) has the molecular formula C21H22Br2F2O3 and a molecular weight of 520.21 g/mol. Its IUPAC name is 1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one.

Molecular Properties

Compound Name1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one
PubChem CID122542604
Molecular FormulaC21H22Br2F2O3
Molecular Weight520.21 g/mol
Exact Mass517.99
IUPAC Name1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one
SMILESO=C(CCCCOc1ccc(Br)c(F)c1)CCCCOc1ccc(Br)c(F)c1
InChIInChI=1S/C21H22Br2F2O3/c22-18-9-7-16(13-20(18)24)27-11-3-1-5-15(26)6-2-4-12-28-17-8-10-19(23)21(25)14-17/h7-10,13-14H,1-6,11-12H2
InChIKeyPRLWNAUAYLEIIJ-UHFFFAOYSA-N
XLogP6.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.21
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one?
The IUPAC name of 1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one (CID 122542604) is 1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one.
What is the SMILES notation for 1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one?
The canonical SMILES for 1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one is O=C(CCCCOc1ccc(Br)c(F)c1)CCCCOc1ccc(Br)c(F)c1.
What is the InChIKey of 1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one?
The InChIKey is PRLWNAUAYLEIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2F2O3/c22-18-9-7-16(13-20(18)24)27-11-3-1-5-15(26)6-2-4-12-28-17-8-10-19(23)21(25)14-17/h7-10,13-14H,1-6,11-12H2.
What are the key properties of 1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one?
1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one has a molecular weight of 520.21 g/mol, XLogP of 6.86, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one is sourced from PubChem (CID 122542604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).