6-acetyl-2-bromo-3-(3-fluoro-5-hydroxyphenoxy)benzonitrile

C15H9BrFNO3 — CID 144804887

IUPAC6-acetyl-2-bromo-3-(3-fluoro-5-hydroxyphenoxy)benzonitrile
SMILESCC(=O)c1ccc(Oc2cc(O)cc(F)c2)c(Br)c1C#N
InChIInChI=1S/C15H9BrFNO3/c1-8(19)12-2-3-14(15(16)13(12)7-18)21-11-5-9(17)4-10(20)6-11/h2-6,20H,1H3
InChIKeyCRVQJGZJWQMGKA-UHFFFAOYSA-N
MW350.14 g/mol
LogP4.16
Rot. Bonds3

About 6-acetyl-2-bromo-3-(3-fluoro-5-hydroxyphenoxy)benzonitrile

6-acetyl-2-bromo-3-(3-fluoro-5-hydroxyphenoxy)benzonitrile (PubChem CID 144804887) has the molecular formula C15H9BrFNO3 and a molecular weight of 350.14 g/mol. Its IUPAC name is 6-acetyl-2-bromo-3-(3-fluoro-5-hydroxyphenoxy)benzonitrile.

Molecular Properties

Compound Name6-acetyl-2-bromo-3-(3-fluoro-5-hydroxyphenoxy)benzonitrile
PubChem CID144804887
Molecular FormulaC15H9BrFNO3
Molecular Weight350.14 g/mol
Exact Mass348.97
IUPAC Name6-acetyl-2-bromo-3-(3-fluoro-5-hydroxyphenoxy)benzonitrile
SMILESCC(=O)c1ccc(Oc2cc(O)cc(F)c2)c(Br)c1C#N
InChIInChI=1S/C15H9BrFNO3/c1-8(19)12-2-3-14(15(16)13(12)7-18)21-11-5-9(17)4-10(20)6-11/h2-6,20H,1H3
InChIKeyCRVQJGZJWQMGKA-UHFFFAOYSA-N
XLogP4.16
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile
CID 138638029
2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile
CID 138638031
1-[4-bromo-2-(4-fluorophenoxy)phenyl]ethanone
CID 82966600
1-[5-bromo-2-(4-fluorophenoxy)phenyl]ethanone
CID 82966681
6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340
5-bromo-2-(3,5-difluorophenoxy)benzonitrile
CID 114891054
methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate
CID 134645809
3-acetyl-2-bromo-6-iodobenzonitrile
CID 171004861
6-acetyl-2-fluoro-3-iodobenzonitrile
CID 171021224
1-[5-fluoro-2-(4-fluorophenoxy)phenyl]ethanone
CID 14797581
1-[2-(3,5-difluorophenoxy)-6-fluorophenyl]ethanone
CID 62785607
6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile
CID 171000737

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-bromo-3-(3-fluoro-5-hydroxyphenoxy)benzonitrile?
The IUPAC name of 6-acetyl-2-bromo-3-(3-fluoro-5-hydroxyphenoxy)benzonitrile (CID 144804887) is 6-acetyl-2-bromo-3-(3-fluoro-5-hydroxyphenoxy)benzonitrile.
What is the SMILES notation for 6-acetyl-2-bromo-3-(3-fluoro-5-hydroxyphenoxy)benzonitrile?
The canonical SMILES for 6-acetyl-2-bromo-3-(3-fluoro-5-hydroxyphenoxy)benzonitrile is CC(=O)c1ccc(Oc2cc(O)cc(F)c2)c(Br)c1C#N.
What is the InChIKey of 6-acetyl-2-bromo-3-(3-fluoro-5-hydroxyphenoxy)benzonitrile?
The InChIKey is CRVQJGZJWQMGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFNO3/c1-8(19)12-2-3-14(15(16)13(12)7-18)21-11-5-9(17)4-10(20)6-11/h2-6,20H,1H3.
What are the key properties of 6-acetyl-2-bromo-3-(3-fluoro-5-hydroxyphenoxy)benzonitrile?
6-acetyl-2-bromo-3-(3-fluoro-5-hydroxyphenoxy)benzonitrile has a molecular weight of 350.14 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-bromo-3-(3-fluoro-5-hydroxyphenoxy)benzonitrile is sourced from PubChem (CID 144804887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).