4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile

C21H24FN3O2 — CID 174662850

IUPAC4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccccc1CO.N#CC#N
InChIInChI=1S/C19H24FNO2.C2N2/c1-21(2)13-5-12-19(23,16-8-10-17(20)11-9-16)18-7-4-3-6-15(18)14-22;3-1-2-4/h3-4,6-11,22-23H,5,12-14H2,1-2H3;
InChIKeyRTWYVIGJFKLGLW-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.93
Rot. Bonds7

About 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile

4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile (PubChem CID 174662850) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile.

Molecular Properties

Compound Name4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile
PubChem CID174662850
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccccc1CO.N#CC#N
InChIInChI=1S/C19H24FNO2.C2N2/c1-21(2)13-5-12-19(23,16-8-10-17(20)11-9-16)18-7-4-3-6-15(18)14-22;3-1-2-4/h3-4,6-11,22-23H,5,12-14H2,1-2H3;
InChIKeyRTWYVIGJFKLGLW-UHFFFAOYSA-N
XLogP2.93
TPSA91.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
4-(dimethylamino)-1-(2-ethyl-4-methylphenyl)-1-(4-fluorophenyl)butan-1-ol
CID 59994702
[(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite
CID 142841206
3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride
CID 175764956
4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol
CID 58833747
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate
CID 67006069
4-(dimethylamino)-1-phenyl-1-[2-(trifluoromethyl)phenyl]butan-1-ol
CID 163905024
CID 174593138
CID 174593138
4-(dimethylamino)-1-(4-fluorophenyl)-1-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]butan-1-ol
CID 87868442
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate
CID 142744275
4-[3-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzamide
CID 23599702

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile?
The IUPAC name of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile (CID 174662850) is 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile.
What is the SMILES notation for 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile?
The canonical SMILES for 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile is CN(C)CCCC(O)(c1ccc(F)cc1)c1ccccc1CO.N#CC#N.
What is the InChIKey of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile?
The InChIKey is RTWYVIGJFKLGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO2.C2N2/c1-21(2)13-5-12-19(23,16-8-10-17(20)11-9-16)18-7-4-3-6-15(18)14-22;3-1-2-4/h3-4,6-11,22-23H,5,12-14H2,1-2H3;.
What are the key properties of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile?
4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile has a molecular weight of 369.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile is sourced from PubChem (CID 174662850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).