3-(4-bromo-2-fluorophenoxy)-2,2-dimethylpropanenitrile

C11H11BrFNO — CID 155203558

IUPAC3-(4-bromo-2-fluorophenoxy)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)COc1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFNO/c1-11(2,6-14)7-15-10-4-3-8(12)5-9(10)13/h3-5H,7H2,1-2H3
InChIKeyKDIXRZQCXGQDHU-UHFFFAOYSA-N
MW272.12 g/mol
LogP3.52
Rot. Bonds3

About 3-(4-bromo-2-fluorophenoxy)-2,2-dimethylpropanenitrile

3-(4-bromo-2-fluorophenoxy)-2,2-dimethylpropanenitrile (PubChem CID 155203558) has the molecular formula C11H11BrFNO and a molecular weight of 272.12 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenoxy)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenoxy)-2,2-dimethylpropanenitrile
PubChem CID155203558
Molecular FormulaC11H11BrFNO
Molecular Weight272.12 g/mol
Exact Mass271.00
IUPAC Name3-(4-bromo-2-fluorophenoxy)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)COc1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFNO/c1-11(2,6-14)7-15-10-4-3-8(12)5-9(10)13/h3-5H,7H2,1-2H3
InChIKeyKDIXRZQCXGQDHU-UHFFFAOYSA-N
XLogP3.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenoxy)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(4-bromo-2-fluorophenoxy)-2,2-dimethylpropanenitrile (CID 155203558) is 3-(4-bromo-2-fluorophenoxy)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(4-bromo-2-fluorophenoxy)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(4-bromo-2-fluorophenoxy)-2,2-dimethylpropanenitrile is CC(C)(C#N)COc1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenoxy)-2,2-dimethylpropanenitrile?
The InChIKey is KDIXRZQCXGQDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO/c1-11(2,6-14)7-15-10-4-3-8(12)5-9(10)13/h3-5H,7H2,1-2H3.
What are the key properties of 3-(4-bromo-2-fluorophenoxy)-2,2-dimethylpropanenitrile?
3-(4-bromo-2-fluorophenoxy)-2,2-dimethylpropanenitrile has a molecular weight of 272.12 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenoxy)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 155203558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).