(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl)ethoxy]-3-(4-fluorophenyl)morpholine hydrochloride

C₂₀H₁₉ClF₇NO₂CAS 171482-05-6473.82 g/mol

Open in Covalent MOL file

Acetal Alkyl halide Aryl halide Ether Secondary amine

Properties

Molecular formula: C₂₀H₁₉ClF₇NO₂
Molar mass: 473.82 g/mol
Exact mass: 473.0993 Da
logP: 6.05Crippen estimate
Polar surface area: 30.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 4
Stereocentres: R, R, Sin SMILES atom order

Hazards

Danger

H318 Causes serious eye damage100% of notifiers
H351 Suspected of causing cancer100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264+P265, P280, P305+P354+P338, P317, P318, P405, P501

Identifiers

CAS number

171482-05-6

SMILES

C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](NCCO2)C3=CC=C(C=C3)F.Cl

InChIKey

DWCCMKXSGCKMJF-YNXGUESPSA-N

InChI

InChI=1S/C20H18F7NO2.ClH/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12;/h2-5,8-11,17-18,28H,6-7H2,1H3;1H/t11-,17+,18-;/m1./s1

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Names and synonyms

1 names

(2R,3S)-2-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholine hydrochloride

Work with (2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl)ethoxy]-3-(4-fluorophenyl)morpholine 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.

2-(R)-[1-(R)-(3,5-Bis(trifluoromethyl)phenyl)ethoxy]-3-(S)-fluorophenylmorpholine171338-27-5Free base

Similar compounds

(R,R,R)-Aprepitant1148113-53-449 % similar (1S,2R,3R)-Aprepitant1242175-34-349 % similar Aprepitant170729-80-349 % similar Fosaprepitant172673-20-045 % similar Fosaprepitant dimeglumine265121-04-838 % similar 4-(3-Trifluoromethylphenyl)piperidine hydrochloride6652-16-032 % similar Rolapitant552292-08-731 % similar (S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethanamine127733-40-830 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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