Citadiol hydrochloride

C₂₀H₂₄ClFN₂O₂CAS 717133-25-0378.87 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Nitrile Tertiary amine

Properties

Molecular formula: C₂₀H₂₄ClFN₂O₂
Molar mass: 378.87 g/mol
Exact mass: 378.1510 Da
logP: 3.19Crippen estimate
Polar surface area: 67.5 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

717133-25-0

SMILES

CN(C)CCCC(C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O.Cl

InChIKey

DDEWMBUXBWUKOH-UHFFFAOYSA-N

InChI

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

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Names and synonyms

1 names

4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrochloride

Work with Citadiol hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrobromide103146-26-5Salt

Similar compounds

(+)-Citalopram128196-01-059 % similar Citalopram59729-33-859 % similar Citalopram hydrobromide59729-32-757 % similar Escitalopram oxalate219861-08-255 % similar Chlophedianol hydrochloride511-13-740 % similar 4-Cyano-2-fluorobenzyl alcohol219873-06-036 % similar 4-Fluorobenzonitrile1194-02-134 % similar Diphenidol hydrochloride3254-89-534 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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