chempirical

Nebilet

C22H26ClF2NO4CAS 152520-56-4441.90 g/mol

Open in Covalent MOL file
HClHOHNHOFOFO
AlcoholAryl halideEtherSecondary amine

Properties

Molecular formula
C22H26ClF2NO4
Molar mass
441.90 g/mol
Exact mass
441.1518 Da
logP
2.79Crippen estimate
Polar surface area
71.0 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
6
Stereocentres
S, S, R, Sin SMILES atom order

Identifiers

CAS number
152520-56-4
SMILES
Cl.O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1
InChIKey
JWEXHQAEWHKGCW-NJEBDULONA-N
InChI
InChI=1/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H/t17-,18-,21-,22+;/s2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 2H-1-Benzopyran-2-methanol, α,Α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, hydrochloride (1:1), (αR,Α′R,2R,2′S)-rel-
  • 2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, hydrochloride, [2R*[R*[R*(S*)]]]-(±)-
  • 2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, hydrochloride, (αR,α′R,2R,2′S)-rel-
  • R 067555
  • 2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, hydrochloride, [2R*[R*[R*(S*)]]]-
  • Nebivolol hydrochloride
  • Nodon
  • Nebicard

Work with Nebilet

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

Similar compounds

Nebivolol118457-14-093 % similar α,Α′-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol]99200-09-693 % similar 6-Fluoro-2-(oxiran-2-yl)chroman99199-90-360 % similar 6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid99199-60-746 % similar Paroxetine hydrochloride78246-49-832 % similar Methanone, (2,4-difluorophenyl)-4-piperidinyl-, oxime, hydrochloride (1:1)135634-18-331 % similar Paroxetine hydrochloride hemihydrate110429-35-131 % similar (R)-2-(2,5-Difluorophenyl)pyrrolidine hydrochloride1218935-60-430 % similar

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

Elsewhere

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