chempirical

2-Methyl-5-nitrobenzotrifluoride

C8H6F3NO2CAS 89976-12-5205.14 g/mol

Open in Covalent MOL file
N+OO−FFF
Alkyl halideNitro

Properties

Molecular formula
C8H6F3NO2
Molar mass
205.14 g/mol
Exact mass
205.0351 Da
logP
2.92Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

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
89976-12-5
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])C(F)(F)F
InChIKey
SVQCVQCIZWSPPX-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F3NO2/c1-5-2-3-6(12(13)14)4-7(5)8(9,10)11/h2-4H,1H3

Weigh it out

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Work with 2-Methyl-5-nitrobenzotrifluoride

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

2-Fluoro-5-nitrobenzotrifluoride400-74-865 % similar 4-Nitro-2-(trifluoromethyl)aniline121-01-763 % similar 2-Bromo-5-nitrobenzotrifluoride367-67-963 % similar 2-Chloro-5-nitrobenzotrifluoride777-37-763 % similar 1-Methoxy-4-nitro-2-(trifluoromethyl)benzene654-76-263 % similar 4-Nitro-o-xylene99-51-462 % similar 2-Fluoro-4-nitrobenzotrifluoride69411-67-261 % similar 2-Fluoro-1-methyl-4-nitrobenzene1427-07-259 % similar

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

Same formula

3-Amino-4-(trifluoromethyl)benzoic acid125483-00-3 2-(Trifluoromethoxy)benzamide127979-74-2 4-(Trifluoromethoxy)benzaldoxime150162-39-3 Methyl 4-(trifluoromethyl)nicotinate175204-82-7 2-Methyl-4-nitrobenzotrifluoride1960-52-7 Methyl 6-(trifluoromethyl)nicotinate221313-10-6 2-Methyl-6-(trifluoromethyl)nicotinic acid261635-93-2 2-Amino-3-(trifluoromethyl)benzoic acid313-12-2

Elsewhere

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