2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile

C18H18FNO — CID 107903266

IUPAC2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile
SMILESCCC(C)c1ccccc1OCc1cc(F)ccc1C#N
InChIInChI=1S/C18H18FNO/c1-3-13(2)17-6-4-5-7-18(17)21-12-15-10-16(19)9-8-14(15)11-20/h4-10,13H,3,12H2,1-2H3
InChIKeyDSGKWFSPLHACOF-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.79
Rot. Bonds5

About 2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile

2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile (PubChem CID 107903266) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile
PubChem CID107903266
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile
SMILESCCC(C)c1ccccc1OCc1cc(F)ccc1C#N
InChIInChI=1S/C18H18FNO/c1-3-13(2)17-6-4-5-7-18(17)21-12-15-10-16(19)9-8-14(15)11-20/h4-10,13H,3,12H2,1-2H3
InChIKeyDSGKWFSPLHACOF-UHFFFAOYSA-N
XLogP4.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43080642
4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile
CID 43080958
2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107902706
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688243
2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile
CID 107906176
4-fluoro-2-(propan-2-yloxymethyl)benzonitrile
CID 107903297
4-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43081608
2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile
CID 107902628
3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760048
4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904601
4-fluoro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904599

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile (CID 107903266) is 2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile is CCC(C)c1ccccc1OCc1cc(F)ccc1C#N.
What is the InChIKey of 2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile?
The InChIKey is DSGKWFSPLHACOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO/c1-3-13(2)17-6-4-5-7-18(17)21-12-15-10-16(19)9-8-14(15)11-20/h4-10,13H,3,12H2,1-2H3.
What are the key properties of 2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile?
2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile has a molecular weight of 283.35 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107903266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).