5-[3-(Trifluoromethyl)phenyl]-1H-tetrazole

C₈H₅F₃N₄CAS 92712-48-6214.15 g/mol

Open in Covalent MOL file

Alkyl halide

Properties

Molecular formula: C₈H₅F₃N₄
Molar mass: 214.15 g/mol
Exact mass: 214.0466 Da
logP: 1.89Crippen estimate
Polar surface area: 54.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

92712-48-6

SMILES

C1=CC(=CC(=C1)C(F)(F)F)C2=NNN=N2

InChIKey

KWSLGOVYXMQPPX-UHFFFAOYSA-N

InChI

InChI=1S/C8H5F3N4/c9-8(10,11)6-3-1-2-5(4-6)7-12-14-15-13-7/h1-4H,(H,12,13,14,15)

Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+

[M + H]+ Calcd for C8H6F3N4 215.0539

[M + Na]+

[M + Na]+ Calcd for C8H5F3N4Na 237.0359

[M − H]−

[M − H]− Calcd for C8H4F3N4 213.0394

Elemental analysis

Anal. Calcd for C8H5F3N4: C, 44.87; H, 2.35; N, 26.16.

Weigh it out

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

Names and synonyms

1 name

5-[3-(Trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazole

Work with 5-[3-(Trifluoromethyl)phenyl]-1H-tetrazole

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

5-(3,5-Bis(trifluoromethyl)phenyl)-2H-tetrazole175205-09-171 % similar 5-(3-Fluorophenyl)-2H-1,2,3,4-tetrazole50907-20-561 % similar 5-(3-Bromophenyl)-1H-1,2,3,4-tetrazole3440-99-155 % similar 5-(3-Aminophenyl)tetrazole73732-51-155 % similar 5-Phenyltetrazole18039-42-453 % similar 5-[4-(2H-Tetrazol-5-yl)phenyl]-2H-tetrazole6926-49-448 % similar 3,5-Bis(trifluoromethyl)benzene402-31-347 % similar 3-(2H-Tetrazol-5-yl)pyridine3250-74-646 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-[4-(Trifluoromethyl)phenyl]-1H-tetrazole2251-79-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook