3-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)benzonitrile

C17H15BrClNO — CID 102817950

IUPAC3-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)benzonitrile
SMILESCc1cc(Cl)c(C(C)C)cc1Oc1cc(Br)cc(C#N)c1
InChIInChI=1S/C17H15BrClNO/c1-10(2)15-8-17(11(3)4-16(15)19)21-14-6-12(9-20)5-13(18)7-14/h4-8,10H,1-3H3
InChIKeyIHRUVRFDNIGZOD-UHFFFAOYSA-N
MW364.67 g/mol
LogP6.20
Rot. Bonds3

About 3-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)benzonitrile

3-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)benzonitrile (PubChem CID 102817950) has the molecular formula C17H15BrClNO and a molecular weight of 364.67 g/mol. Its IUPAC name is 3-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)benzonitrile
PubChem CID102817950
Molecular FormulaC17H15BrClNO
Molecular Weight364.67 g/mol
Exact Mass363.00
IUPAC Name3-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)benzonitrile
SMILESCc1cc(Cl)c(C(C)C)cc1Oc1cc(Br)cc(C#N)c1
InChIInChI=1S/C17H15BrClNO/c1-10(2)15-8-17(11(3)4-16(15)19)21-14-6-12(9-20)5-13(18)7-14/h4-8,10H,1-3H3
InChIKeyIHRUVRFDNIGZOD-UHFFFAOYSA-N
XLogP6.20
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.67
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)benzonitrile?
The IUPAC name of 3-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)benzonitrile (CID 102817950) is 3-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)benzonitrile.
What is the SMILES notation for 3-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)benzonitrile?
The canonical SMILES for 3-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)benzonitrile is Cc1cc(Cl)c(C(C)C)cc1Oc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)benzonitrile?
The InChIKey is IHRUVRFDNIGZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO/c1-10(2)15-8-17(11(3)4-16(15)19)21-14-6-12(9-20)5-13(18)7-14/h4-8,10H,1-3H3.
What are the key properties of 3-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)benzonitrile?
3-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)benzonitrile has a molecular weight of 364.67 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)benzonitrile is sourced from PubChem (CID 102817950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).