Flibanserin

C₂₀H₂₁F₃N₄OCAS 167933-07-5390.41 g/mol

Open in Covalent MOL file

Alkyl halide Phenol Tertiary amine

Properties

Molecular formula: C₂₀H₂₁F₃N₄O
Molar mass: 390.41 g/mol
Exact mass: 390.1667 Da
Water solubility: insoluble
logP: 3.58Crippen estimate
Polar surface area: 44.5 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 4

Hazards

Danger

H301 Toxic if swallowed92.7% of notifiers
H315 Causes skin irritation95.1% of notifiers
H319 Causes serious eye irritation95.1% of notifiers
H335 May cause respiratory irritation92.7% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

167933-07-5

SMILES

Oc1nc2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1

InChIKey

PPRRDFIXUUSXRA-UHFFFAOYSA-N

InChI

InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)

Weigh it out

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

Names and synonyms

6 names

2H-Benzimidazol-2-one, 1,3-dihydro-1-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-
1,3-Dihydro-1-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-2H-benzimidazol-2-one
BIMT 17
BIMT 17BS
Addyi
1-(2-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]ethyl)-1,3-dihydro-2H-benzimidazol-2-one

Work with Flibanserin

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

Flibanserin hydrochloride147359-76-059 % similar Oxatomide60607-34-347 % similar Domperidone57808-66-946 % similar 1-(3-Chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one62780-89-645 % similar 1-[3-(Trifluoromethyl)phenyl]piperazine15532-75-944 % similar TFMPP hydrochloride16015-69-342 % similar 2H-Benzimidazol-2-one, 5-chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-, (2Z)-2-butenedioate99497-03-739 % similar Ketanserin74050-98-936 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook