2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile

C13H17FN2O — CID 79679477

IUPAC2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile
SMILESCN(C)C(C)(C)COc1ccc(F)cc1C#N
InChIInChI=1S/C13H17FN2O/c1-13(2,16(3)4)9-17-12-6-5-11(14)7-10(12)8-15/h5-7H,9H2,1-4H3
InChIKeyHYAHDGKIZRBQPH-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.42
Rot. Bonds4

About 2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile

2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile (PubChem CID 79679477) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile
PubChem CID79679477
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile
SMILESCN(C)C(C)(C)COc1ccc(F)cc1C#N
InChIInChI=1S/C13H17FN2O/c1-13(2,16(3)4)9-17-12-6-5-11(14)7-10(12)8-15/h5-7H,9H2,1-4H3
InChIKeyHYAHDGKIZRBQPH-UHFFFAOYSA-N
XLogP2.42
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile
CID 79680313
2-but-2-ynoxy-5-fluorobenzonitrile
CID 102342820
2-(2-ethoxyethoxy)-5-fluorobenzonitrile
CID 63669220
3-[2-(dimethylamino)-2-methylpropoxy]pyridine-4-carbonitrile
CID 114287980
5-fluoro-2-(2-propoxyethoxy)benzonitrile
CID 63684547
2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile
CID 107277073
2-(2-cyclobutylethoxy)-5-fluorobenzonitrile
CID 106201555
5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177563
2-(2-tert-butylphenoxy)-5-fluorobenzonitrile
CID 63668027
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
2-(dimethylamino)-6-(5-fluoro-2-methoxyphenyl)pyridine-3-carbonitrile
CID 94280993
5-fluoro-2-(2-thiophen-2-ylethoxy)benzonitrile
CID 55232319

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile?
The IUPAC name of 2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile (CID 79679477) is 2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile?
The canonical SMILES for 2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile is CN(C)C(C)(C)COc1ccc(F)cc1C#N.
What is the InChIKey of 2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile?
The InChIKey is HYAHDGKIZRBQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-13(2,16(3)4)9-17-12-6-5-11(14)7-10(12)8-15/h5-7H,9H2,1-4H3.
What are the key properties of 2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile?
2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile has a molecular weight of 236.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile is sourced from PubChem (CID 79679477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).