chempirical

3,4'-Bis(trifluoromethyl)benzophenone

C15H8F6OCAS 21084-22-0318.22 g/mol

Open in Covalent MOL file
FFFOFFF
Alkyl halideKetone

Properties

Molecular formula
C15H8F6O
Molar mass
318.22 g/mol
Exact mass
318.0479 Da
logP
4.96Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

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

Identifiers

CAS number
21084-22-0
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C(=O)C2=CC=C(C=C2)C(F)(F)F
InChIKey
HWBXNAPXNCBCQO-UHFFFAOYSA-N
InChI
InChI=1S/C15H8F6O/c16-14(17,18)11-6-4-9(5-7-11)13(22)10-2-1-3-12(8-10)15(19,20)21/h1-8H

Weigh it out

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

Work with 3,4'-Bis(trifluoromethyl)benzophenone

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

3-(Trifluoromethyl)benzophenone728-81-484 % similar 4′-Trifluoromethylbenzophenone728-86-974 % similar 3-(Trifluoromethyl)benzoyl fluoride328-99-460 % similar 3-(Trifluoromethyl)benzoyl chloride2251-65-258 % similar 3′-(Trifluoromethyl)acetophenone349-76-858 % similar 3-(Trifluoromethyl)benzoic acid454-92-258 % similar 2-Chloro-5-(trifluoromethyl)benzophenone789-96-857 % similar [2-Fluoro-4-(trifluoromethyl)phenyl]phenylmethanone207974-08-156 % similar

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

Same formula

3,3'-Bis(trifluoromethyl)benzophenone1868-00-4 [3,5-Bis(trifluoromethyl)phenyl]phenylmethanone21221-93-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook