4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile

C21H25FN2O2 — CID 91383759

IUPAC4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile
SMILESCN(C)CCCC(O)(Cc1ccc(F)cc1)c1ccc(C#N)cc1CO
InChIInChI=1S/C21H25FN2O2/c1-24(2)11-3-10-21(26,13-16-4-7-19(22)8-5-16)20-9-6-17(14-23)12-18(20)15-25/h4-9,12,25-26H,3,10-11,13,15H2,1-2H3
InChIKeyRIKCEPBQOSLPCQ-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.96
Rot. Bonds8

About 4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile

4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile (PubChem CID 91383759) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile
PubChem CID91383759
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile
SMILESCN(C)CCCC(O)(Cc1ccc(F)cc1)c1ccc(C#N)cc1CO
InChIInChI=1S/C21H25FN2O2/c1-24(2)11-3-10-21(26,13-16-4-7-19(22)8-5-16)20-9-6-17(14-23)12-18(20)15-25/h4-9,12,25-26H,3,10-11,13,15H2,1-2H3
InChIKeyRIKCEPBQOSLPCQ-UHFFFAOYSA-N
XLogP2.96
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 76965636
4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid
CID 170329123
CID 174593138
CID 174593138
4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 11702931
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate
CID 142744275
[4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride
CID 175673505
4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile
CID 174662850
4-[4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;fluorobenzene
CID 143923918
4-[4-(dimethylamino)butanoyl]-3-(hydroxymethyl)benzonitrile
CID 121230749
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate
CID 67006046
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate
CID 67006069
[(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite
CID 142841206

Frequently Asked Questions

What is the IUPAC name of 4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile?
The IUPAC name of 4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile (CID 91383759) is 4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile?
The canonical SMILES for 4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile is CN(C)CCCC(O)(Cc1ccc(F)cc1)c1ccc(C#N)cc1CO.
What is the InChIKey of 4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile?
The InChIKey is RIKCEPBQOSLPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-24(2)11-3-10-21(26,13-16-4-7-19(22)8-5-16)20-9-6-17(14-23)12-18(20)15-25/h4-9,12,25-26H,3,10-11,13,15H2,1-2H3.
What are the key properties of 4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile?
4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile has a molecular weight of 356.44 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 91383759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).