chempirical

3-[3,5-Bis(trifluoromethyl)phenyl]prop-2-yn-1-ol

C11H6F6OCAS 81613-61-8268.16 g/mol

Open in Covalent MOL file
FFFFFFOH
AlcoholAlkyl halideAlkyne

Properties

Molecular formula
C11H6F6O
Molar mass
268.16 g/mol
Exact mass
268.0323 Da
logP
3.07Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
81613-61-8
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C#CCO
InChIKey
UWJBHKXJMSHKKD-UHFFFAOYSA-N
InChI
InChI=1S/C11H6F6O/c12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17/h4-6,18H,3H2

Weigh it out

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Work with 3-[3,5-Bis(trifluoromethyl)phenyl]prop-2-yn-1-ol

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

3,5-Bis(trifluoromethyl)benzonitrile27126-93-852 % similar 3,5-Bis(trifluoromethyl)benzenemethanol32707-89-447 % similar 1-Ethynyl-3,5-bis(trifluoromethyl)benzene88444-81-947 % similar 1,3,5-Tris(trifluoromethyl)benzene729-81-746 % similar 3-Fluoro-5-(trifluoromethyl)benzonitrile149793-69-144 % similar 3-Phenyl-2-propyn-1-ol1504-58-144 % similar 3,5-Bis(trifluoromethyl)phenol349-58-642 % similar 3-Fluoro-5-(trifluoromethyl)benzyl alcohol184970-29-441 % similar

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

Elsewhere

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