4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid

C20H25FN2O6S — CID 170329123

IUPAC4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO.O=S(=O)(O)O
InChIInChI=1S/C20H23FN2O2.H2O4S/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;1-5(2,3)4/h4-9,12,24-25H,3,10-11,14H2,1-2H3;(H2,1,2,3,4)
InChIKeyPCRXVACPRVYTQU-UHFFFAOYSA-N
MW440.49 g/mol
LogP2.11
Rot. Bonds7

About 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid

4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid (PubChem CID 170329123) has the molecular formula C20H25FN2O6S and a molecular weight of 440.49 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid
PubChem CID170329123
Molecular FormulaC20H25FN2O6S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC Name4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO.O=S(=O)(O)O
InChIInChI=1S/C20H23FN2O2.H2O4S/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;1-5(2,3)4/h4-9,12,24-25H,3,10-11,14H2,1-2H3;(H2,1,2,3,4)
InChIKeyPCRXVACPRVYTQU-UHFFFAOYSA-N
XLogP2.11
TPSA142.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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
CID 174593138
CID 174593138
[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-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride
CID 175673505
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
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
4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 11702931
4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol
CID 58833747

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid?
The IUPAC name of 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid (CID 170329123) is 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid.
What is the SMILES notation for 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid?
The canonical SMILES for 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid is CN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO.O=S(=O)(O)O.
What is the InChIKey of 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid?
The InChIKey is PCRXVACPRVYTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2.H2O4S/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;1-5(2,3)4/h4-9,12,24-25H,3,10-11,14H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid?
4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid has a molecular weight of 440.49 g/mol, XLogP of 2.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid is sourced from PubChem (CID 170329123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).