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

C₈H₅F₃N₄CAS 2251-79-8214.15 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

2251-79-8

SMILES

C1=CC(=CC=C1C2=NNN=N2)C(F)(F)F

InChIKey

CCVCHQBLMDMSNN-UHFFFAOYSA-N

InChI

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

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Work with 5-[4-(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-tetrazole175205-09-169 % similar 5-[4-(2H-Tetrazol-5-yl)phenyl]-2H-tetrazole6926-49-467 % similar 5-(4-Fluorophenyl)-1H-tetrazole50907-21-659 % similar 5-Phenyltetrazole18039-42-455 % similar 5-(4-Methylphenyl)-2H-tetrazole24994-04-555 % similar 5-(4-Bromophenyl)-2H-tetrazole50907-23-855 % similar 5-(4-Pyridyl)-1H-tetrazole14389-12-953 % similar 5-(4-Methoxyphenyl)-2H-tetrazole6926-51-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-[3-(Trifluoromethyl)phenyl]-1H-tetrazole92712-48-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook