2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile

C14H18BrNO — CID 22688465

IUPAC2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile
SMILESCCc1cc(Br)c(OCC#N)c(C(C)(C)C)c1
InChIInChI=1S/C14H18BrNO/c1-5-10-8-11(14(2,3)4)13(12(15)9-10)17-7-6-16/h8-9H,5,7H2,1-4H3
InChIKeyNJCOJMSXCYVTOX-UHFFFAOYSA-N
MW296.21 g/mol
LogP4.21
Rot. Bonds3

About 2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile

2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile (PubChem CID 22688465) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile
PubChem CID22688465
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile
SMILESCCc1cc(Br)c(OCC#N)c(C(C)(C)C)c1
InChIInChI=1S/C14H18BrNO/c1-5-10-8-11(14(2,3)4)13(12(15)9-10)17-7-6-16/h8-9H,5,7H2,1-4H3
InChIKeyNJCOJMSXCYVTOX-UHFFFAOYSA-N
XLogP4.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile?
The IUPAC name of 2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile (CID 22688465) is 2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile.
What is the SMILES notation for 2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile?
The canonical SMILES for 2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile is CCc1cc(Br)c(OCC#N)c(C(C)(C)C)c1.
What is the InChIKey of 2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile?
The InChIKey is NJCOJMSXCYVTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-5-10-8-11(14(2,3)4)13(12(15)9-10)17-7-6-16/h8-9H,5,7H2,1-4H3.
What are the key properties of 2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile?
2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile has a molecular weight of 296.21 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile is sourced from PubChem (CID 22688465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).