2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile

C13H16FNO — CID 79513134

IUPAC2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile
SMILESCC(C)(C)CCOc1cccc(F)c1C#N
InChIInChI=1S/C13H16FNO/c1-13(2,3)7-8-16-12-6-4-5-11(14)10(12)9-15/h4-6H,7-8H2,1-3H3
InChIKeyQMKSHFOZTHWEHL-UHFFFAOYSA-N
MW221.27 g/mol
LogP3.51
Rot. Bonds3

About 2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile

2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile (PubChem CID 79513134) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile
PubChem CID79513134
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile
SMILESCC(C)(C)CCOc1cccc(F)c1C#N
InChIInChI=1S/C13H16FNO/c1-13(2,3)7-8-16-12-6-4-5-11(14)10(12)9-15/h4-6H,7-8H2,1-3H3
InChIKeyQMKSHFOZTHWEHL-UHFFFAOYSA-N
XLogP3.51
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-6-(4-methoxybutoxy)benzonitrile
CID 115777027
2-[2-(2,6-difluorophenyl)ethoxy]-6-fluorobenzonitrile
CID 69356263
2-but-3-ynoxy-6-fluorobenzonitrile
CID 63656850
2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile
CID 116628106
2-[2-(diethylamino)ethoxy]-6-fluorobenzonitrile
CID 79512645
2-fluoro-6-[2-(4-methylphenyl)ethoxy]benzonitrile
CID 66924061
2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile
CID 63629983
2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile
CID 79513130
2-(4-cyclohexylbutoxy)-6-fluorobenzonitrile
CID 69357808
2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile
CID 69356379
2-[2-(bromomethyl)-2-propylpentoxy]-6-fluorobenzonitrile
CID 65005746
2-fluoro-6-[(4-fluorophenyl)methoxy]benzonitrile
CID 24777146

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile?
The IUPAC name of 2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile (CID 79513134) is 2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile?
The canonical SMILES for 2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile is CC(C)(C)CCOc1cccc(F)c1C#N.
What is the InChIKey of 2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile?
The InChIKey is QMKSHFOZTHWEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-13(2,3)7-8-16-12-6-4-5-11(14)10(12)9-15/h4-6H,7-8H2,1-3H3.
What are the key properties of 2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile?
2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile has a molecular weight of 221.27 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile is sourced from PubChem (CID 79513134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).