α,α′-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol]

C₂₂H₂₅F₂NO₄CAS 99200-09-6405.44 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Ether Secondary amine

Properties

Molecular formula: C₂₂H₂₅F₂NO₄
Molar mass: 405.44 g/mol
Exact mass: 405.1752 Da
pKa: 8.22
logP: 2.36Crippen estimate
Polar surface area: 71.0 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 6

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H361 Suspected of damaging fertility or the unborn child50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

99200-09-6

SMILES

OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1

InChIKey

KOHIRBRYDXPAMZ-UHFFFAOYSA-N

InChI

InChI=1S/C22H25F2NO4/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

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Names and synonyms

2 names

2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-
1-(6-Fluoro-chroman-2-yl)-2-[2-(6-fluoro-chroman-2-yl)-2-hydroxy-ethylamino]-ethanol

Work with α,α′-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol]

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.

Nebivolol118457-14-0Defined stereoisomer Nebilet152520-56-4Salt, defined stereoisomer

Similar compounds

6-Fluoro-2-(oxiran-2-yl)chroman99199-90-364 % similar 6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid99199-60-749 % similar 5-Fluoro-2,3-dihydrobenzofuran245762-35-042 % similar 5-Fluoro-2-methoxybenzyl bromide 97700381-18-633 % similar 5-Fluoroindoline2343-22-833 % similar 5-Fluoro isoindoline hydrochloride685565-15-533 % similar 5-Fluoro-2-methoxybenzeneacetic acid383134-85-831 % similar 2,5-Difluorobenzenemethanol75853-20-230 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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