[4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride

C20H24ClFN2O2 — CID 175673505

IUPAC[4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride
SMILESC[NH+](C)CCCC(O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO.[Cl-]
InChIInChI=1S/C20H23FN2O2.ClH/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24;/h4-9,12,24-25H,3,10-11,14H2,1-2H3;1H
InChIKeyDDEWMBUXBWUKOH-UHFFFAOYSA-N
MW378.88 g/mol
LogP-1.65
Rot. Bonds7

About [4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride

[4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride (PubChem CID 175673505) has the molecular formula C20H24ClFN2O2 and a molecular weight of 378.88 g/mol. Its IUPAC name is [4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride.

Molecular Properties

Compound Name[4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride
PubChem CID175673505
Molecular FormulaC20H24ClFN2O2
Molecular Weight378.88 g/mol
Exact Mass378.15
IUPAC Name[4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride
SMILESC[NH+](C)CCCC(O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO.[Cl-]
InChIInChI=1S/C20H23FN2O2.ClH/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24;/h4-9,12,24-25H,3,10-11,14H2,1-2H3;1H
InChIKeyDDEWMBUXBWUKOH-UHFFFAOYSA-N
XLogP-1.65
TPSA68.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174593138
CID 174593138
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
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate
CID 142744275
4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile
CID 174662850
4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile
CID 91383759
[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
4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 11702931
4-[3-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzamide
CID 23599702
3-ethyl-4-(hydroxymethyl)benzonitrile
CID 24971956

Frequently Asked Questions

What is the IUPAC name of [4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride?
The IUPAC name of [4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride (CID 175673505) is [4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride.
What is the SMILES notation for [4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride?
The canonical SMILES for [4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride is C[NH+](C)CCCC(O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO.[Cl-].
What is the InChIKey of [4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride?
The InChIKey is DDEWMBUXBWUKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2.ClH/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24;/h4-9,12,24-25H,3,10-11,14H2,1-2H3;1H.
What are the key properties of [4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride?
[4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride has a molecular weight of 378.88 g/mol, XLogP of -1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride is sourced from PubChem (CID 175673505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).