2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile

C12H14FNO — CID 79513130

IUPAC2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile
SMILESCCC(C)(C)Oc1cccc(F)c1C#N
InChIInChI=1S/C12H14FNO/c1-4-12(2,3)15-11-7-5-6-10(13)9(11)8-14/h5-7H,4H2,1-3H3
InChIKeySWYDLSLAAWLBNH-UHFFFAOYSA-N
MW207.25 g/mol
LogP3.26
Rot. Bonds3

About 2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile

2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile (PubChem CID 79513130) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile
PubChem CID79513130
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile
SMILESCCC(C)(C)Oc1cccc(F)c1C#N
InChIInChI=1S/C12H14FNO/c1-4-12(2,3)15-11-7-5-6-10(13)9(11)8-14/h5-7H,4H2,1-3H3
InChIKeySWYDLSLAAWLBNH-UHFFFAOYSA-N
XLogP3.26
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile?
The IUPAC name of 2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile (CID 79513130) is 2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile?
The canonical SMILES for 2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile is CCC(C)(C)Oc1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile?
The InChIKey is SWYDLSLAAWLBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c1-4-12(2,3)15-11-7-5-6-10(13)9(11)8-14/h5-7H,4H2,1-3H3.
What are the key properties of 2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile?
2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile has a molecular weight of 207.25 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile is sourced from PubChem (CID 79513130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).