2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile

C20H23FN2O2 — CID 69262421

IUPAC2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
SMILESCN(C)C(O)(CCCc1c(C#N)cccc1CO)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O2/c1-23(2)20(25,17-8-10-18(21)11-9-17)12-4-7-19-15(13-22)5-3-6-16(19)14-24/h3,5-6,8-11,24-25H,4,7,12,14H2,1-2H3
InChIKeyRLYXTKIZIZHUBW-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.92
Rot. Bonds7

About 2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile

2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (PubChem CID 69262421) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
PubChem CID69262421
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
SMILESCN(C)C(O)(CCCc1c(C#N)cccc1CO)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O2/c1-23(2)20(25,17-8-10-18(21)11-9-17)12-4-7-19-15(13-22)5-3-6-16(19)14-24/h3,5-6,8-11,24-25H,4,7,12,14H2,1-2H3
InChIKeyRLYXTKIZIZHUBW-UHFFFAOYSA-N
XLogP2.92
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile?
The IUPAC name of 2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (CID 69262421) is 2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile?
The canonical SMILES for 2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile is CN(C)C(O)(CCCc1c(C#N)cccc1CO)c1ccc(F)cc1.
What is the InChIKey of 2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile?
The InChIKey is RLYXTKIZIZHUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-23(2)20(25,17-8-10-18(21)11-9-17)12-4-7-19-15(13-22)5-3-6-16(19)14-24/h3,5-6,8-11,24-25H,4,7,12,14H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile?
2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile has a molecular weight of 342.41 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 69262421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).