2-fluoro-6-(4-methylpentan-2-yloxy)benzonitrile

C13H16FNO — CID 79512851

IUPAC2-fluoro-6-(4-methylpentan-2-yloxy)benzonitrile
SMILESCC(C)CC(C)Oc1cccc(F)c1C#N
InChIInChI=1S/C13H16FNO/c1-9(2)7-10(3)16-13-6-4-5-12(14)11(13)8-15/h4-6,9-10H,7H2,1-3H3
InChIKeyFVTWGYYCOWYNGI-UHFFFAOYSA-N
MW221.27 g/mol
LogP3.51
Rot. Bonds4

About 2-fluoro-6-(4-methylpentan-2-yloxy)benzonitrile

2-fluoro-6-(4-methylpentan-2-yloxy)benzonitrile (PubChem CID 79512851) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 2-fluoro-6-(4-methylpentan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(4-methylpentan-2-yloxy)benzonitrile
PubChem CID79512851
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name2-fluoro-6-(4-methylpentan-2-yloxy)benzonitrile
SMILESCC(C)CC(C)Oc1cccc(F)c1C#N
InChIInChI=1S/C13H16FNO/c1-9(2)7-10(3)16-13-6-4-5-12(14)11(13)8-15/h4-6,9-10H,7H2,1-3H3
InChIKeyFVTWGYYCOWYNGI-UHFFFAOYSA-N
XLogP3.51
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

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2-(difluoromethoxy)-6-fluorobenzonitrile
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2-fluoro-6-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
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2-fluoro-6-(4-propan-2-yloxyphenoxy)benzonitrile
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2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile
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2-fluoro-6-(4-propan-2-ylphenoxy)benzonitrile
CID 79513583
2-fluoro-6-[methyl(4-methylpentan-2-yl)amino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(4-methylpentan-2-yloxy)benzonitrile?
The IUPAC name of 2-fluoro-6-(4-methylpentan-2-yloxy)benzonitrile (CID 79512851) is 2-fluoro-6-(4-methylpentan-2-yloxy)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(4-methylpentan-2-yloxy)benzonitrile?
The canonical SMILES for 2-fluoro-6-(4-methylpentan-2-yloxy)benzonitrile is CC(C)CC(C)Oc1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-(4-methylpentan-2-yloxy)benzonitrile?
The InChIKey is FVTWGYYCOWYNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-9(2)7-10(3)16-13-6-4-5-12(14)11(13)8-15/h4-6,9-10H,7H2,1-3H3.
What are the key properties of 2-fluoro-6-(4-methylpentan-2-yloxy)benzonitrile?
2-fluoro-6-(4-methylpentan-2-yloxy)benzonitrile has a molecular weight of 221.27 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(4-methylpentan-2-yloxy)benzonitrile is sourced from PubChem (CID 79512851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).