chempirical

2-Methyl-4-nitrobenzotrifluoride

C8H6F3NO2CAS 1960-52-7205.14 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
1960-52-7
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])C(F)(F)F
InChIKey
NWCDDUFGSQYJRM-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F3NO2/c1-5-4-6(12(13)14)2-3-7(5)8(9,10)11/h2-4H,1H3

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Work with 2-Methyl-4-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-Methyl-5-nitrobenzotrifluoride89976-12-577 % similar 2-Fluoro-4-nitrobenzotrifluoride69411-67-265 % similar 2-Chloro-4-nitrobenzotrifluoride151504-80-263 % similar 2-Amino-4-nitrobenzotrifluoride393-49-763 % similar 3-Bromo-4-trifluoromethylnitrobenzene875238-74-763 % similar 4-Nitro-o-xylene99-51-462 % similar 2-Fluoro-5-nitrobenzotrifluoride400-74-861 % similar 2-Fluoro-5-nitrotoluene455-88-959 % 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 Methyl 6-(trifluoromethyl)nicotinate221313-10-6 2-Methyl-6-(trifluoromethyl)nicotinic acid261635-93-2 2-Amino-3-(trifluoromethyl)benzoic acid313-12-2 2-Amino-6-(trifluoromethyl)benzoic acid314-46-5

Elsewhere

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