4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile

C16H13BrClNO — CID 115401793

IUPAC4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile
SMILESCC(C)c1cc(Br)ccc1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H13BrClNO/c1-10(2)14-7-12(17)4-6-16(14)20-13-5-3-11(9-19)15(18)8-13/h3-8,10H,1-2H3
InChIKeyKJHDFDOXCMGUAQ-UHFFFAOYSA-N
MW350.64 g/mol
LogP5.89
Rot. Bonds3

About 4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile

4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile (PubChem CID 115401793) has the molecular formula C16H13BrClNO and a molecular weight of 350.64 g/mol. Its IUPAC name is 4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile
PubChem CID115401793
Molecular FormulaC16H13BrClNO
Molecular Weight350.64 g/mol
Exact Mass348.99
IUPAC Name4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile
SMILESCC(C)c1cc(Br)ccc1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H13BrClNO/c1-10(2)14-7-12(17)4-6-16(14)20-13-5-3-11(9-19)15(18)8-13/h3-8,10H,1-2H3
InChIKeyKJHDFDOXCMGUAQ-UHFFFAOYSA-N
XLogP5.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.64
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-(2,4-dichlorophenoxy)benzonitrile
CID 21429570
5-bromo-2-(3,5-dichlorophenoxy)benzonitrile
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CID 82955138
2-(6-bromonaphthalen-2-yl)oxy-5-chlorobenzonitrile
CID 63512034
4-(4-bromo-2-propan-2-ylphenoxy)-2-chloropyridine
CID 113302886
4-bromo-2-naphthalen-2-yloxybenzonitrile
CID 114902376
4-bromo-2-(3,4-dimethylphenoxy)benzonitrile
CID 114902365
1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine
CID 115402372
2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile
CID 115499780
5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
CID 114891091
4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 114902358
1-[5-bromo-2-(4-chloro-3-methylphenoxy)phenyl]ethanol
CID 82970379

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile?
The IUPAC name of 4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile (CID 115401793) is 4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile.
What is the SMILES notation for 4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile?
The canonical SMILES for 4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile is CC(C)c1cc(Br)ccc1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile?
The InChIKey is KJHDFDOXCMGUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO/c1-10(2)14-7-12(17)4-6-16(14)20-13-5-3-11(9-19)15(18)8-13/h3-8,10H,1-2H3.
What are the key properties of 4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile?
4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile has a molecular weight of 350.64 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile is sourced from PubChem (CID 115401793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).