3,6-dibromo-9-[2-fluoro-3-(3-methoxyphenoxy)propyl]carbazole

C22H18Br2FNO2 — CID 72696876

IUPAC3,6-dibromo-9-[2-fluoro-3-(3-methoxyphenoxy)propyl]carbazole
SMILESCOc1cccc(OCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIInChI=1S/C22H18Br2FNO2/c1-27-17-3-2-4-18(11-17)28-13-16(25)12-26-21-7-5-14(23)9-19(21)20-10-15(24)6-8-22(20)26/h2-11,16H,12-13H2,1H3
InChIKeyCBKDEIBQFASMHR-UHFFFAOYSA-N
MW507.20 g/mol
LogP6.75
Rot. Bonds6

About 3,6-dibromo-9-[2-fluoro-3-(3-methoxyphenoxy)propyl]carbazole

3,6-dibromo-9-[2-fluoro-3-(3-methoxyphenoxy)propyl]carbazole (PubChem CID 72696876) has the molecular formula C22H18Br2FNO2 and a molecular weight of 507.20 g/mol. Its IUPAC name is 3,6-dibromo-9-[2-fluoro-3-(3-methoxyphenoxy)propyl]carbazole.

Molecular Properties

Compound Name3,6-dibromo-9-[2-fluoro-3-(3-methoxyphenoxy)propyl]carbazole
PubChem CID72696876
Molecular FormulaC22H18Br2FNO2
Molecular Weight507.20 g/mol
Exact Mass504.97
IUPAC Name3,6-dibromo-9-[2-fluoro-3-(3-methoxyphenoxy)propyl]carbazole
SMILESCOc1cccc(OCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIInChI=1S/C22H18Br2FNO2/c1-27-17-3-2-4-18(11-17)28-13-16(25)12-26-21-7-5-14(23)9-19(21)20-10-15(24)6-8-22(20)26/h2-11,16H,12-13H2,1H3
InChIKeyCBKDEIBQFASMHR-UHFFFAOYSA-N
XLogP6.75
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.20
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-9-[2-fluoro-3-(3-methoxyphenoxy)propyl]carbazole?
The IUPAC name of 3,6-dibromo-9-[2-fluoro-3-(3-methoxyphenoxy)propyl]carbazole (CID 72696876) is 3,6-dibromo-9-[2-fluoro-3-(3-methoxyphenoxy)propyl]carbazole.
What is the SMILES notation for 3,6-dibromo-9-[2-fluoro-3-(3-methoxyphenoxy)propyl]carbazole?
The canonical SMILES for 3,6-dibromo-9-[2-fluoro-3-(3-methoxyphenoxy)propyl]carbazole is COc1cccc(OCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1.
What is the InChIKey of 3,6-dibromo-9-[2-fluoro-3-(3-methoxyphenoxy)propyl]carbazole?
The InChIKey is CBKDEIBQFASMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2FNO2/c1-27-17-3-2-4-18(11-17)28-13-16(25)12-26-21-7-5-14(23)9-19(21)20-10-15(24)6-8-22(20)26/h2-11,16H,12-13H2,1H3.
What are the key properties of 3,6-dibromo-9-[2-fluoro-3-(3-methoxyphenoxy)propyl]carbazole?
3,6-dibromo-9-[2-fluoro-3-(3-methoxyphenoxy)propyl]carbazole has a molecular weight of 507.20 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-9-[2-fluoro-3-(3-methoxyphenoxy)propyl]carbazole is sourced from PubChem (CID 72696876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).