3-(2-tert-butylphenoxy)-5-fluorobenzonitrile

C17H16FNO — CID 102817773

IUPAC3-(2-tert-butylphenoxy)-5-fluorobenzonitrile
SMILESCC(C)(C)c1ccccc1Oc1cc(F)cc(C#N)c1
InChIInChI=1S/C17H16FNO/c1-17(2,3)15-6-4-5-7-16(15)20-14-9-12(11-19)8-13(18)10-14/h4-10H,1-3H3
InChIKeyXFNRHGMDCZUXFB-UHFFFAOYSA-N
MW269.32 g/mol
LogP4.79
Rot. Bonds2

About 3-(2-tert-butylphenoxy)-5-fluorobenzonitrile

3-(2-tert-butylphenoxy)-5-fluorobenzonitrile (PubChem CID 102817773) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-(2-tert-butylphenoxy)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2-tert-butylphenoxy)-5-fluorobenzonitrile
PubChem CID102817773
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name3-(2-tert-butylphenoxy)-5-fluorobenzonitrile
SMILESCC(C)(C)c1ccccc1Oc1cc(F)cc(C#N)c1
InChIInChI=1S/C17H16FNO/c1-17(2,3)15-6-4-5-7-16(15)20-14-9-12(11-19)8-13(18)10-14/h4-10H,1-3H3
InChIKeyXFNRHGMDCZUXFB-UHFFFAOYSA-N
XLogP4.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-tert-butylphenoxy)-5-fluoroaniline
CID 80753317
2-(2-tert-butylphenoxy)-5-fluorobenzonitrile
CID 63668027
3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile
CID 102818187
3-(3-chloro-2-fluorophenoxy)-5-fluorobenzonitrile
CID 102818270
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
3-fluoro-5-(2-fluoro-5-methylphenoxy)benzonitrile
CID 102818151
3-(3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817820
5-amino-6-(2-tert-butylphenoxy)pyridine-3-carbonitrile
CID 68530043
3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile
CID 102818047
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817962
2-(2-tert-butylphenoxy)-4-methylbenzonitrile
CID 63510539

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylphenoxy)-5-fluorobenzonitrile?
The IUPAC name of 3-(2-tert-butylphenoxy)-5-fluorobenzonitrile (CID 102817773) is 3-(2-tert-butylphenoxy)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(2-tert-butylphenoxy)-5-fluorobenzonitrile?
The canonical SMILES for 3-(2-tert-butylphenoxy)-5-fluorobenzonitrile is CC(C)(C)c1ccccc1Oc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-(2-tert-butylphenoxy)-5-fluorobenzonitrile?
The InChIKey is XFNRHGMDCZUXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO/c1-17(2,3)15-6-4-5-7-16(15)20-14-9-12(11-19)8-13(18)10-14/h4-10H,1-3H3.
What are the key properties of 3-(2-tert-butylphenoxy)-5-fluorobenzonitrile?
3-(2-tert-butylphenoxy)-5-fluorobenzonitrile has a molecular weight of 269.32 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylphenoxy)-5-fluorobenzonitrile is sourced from PubChem (CID 102817773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).