chempirical

4-Amino-3,5-dinitrobenzotrifluoride

C7H4F3N3O4CAS 445-66-9251.12 g/mol

Open in Covalent MOL file
N+OO−H2NN+OO−FFF
Alkyl halideNitroPrimary amine

Properties

Molecular formula
C7H4F3N3O4
Molar mass
251.12 g/mol
Exact mass
251.0154 Da
logP
2.10Crippen estimate
Polar surface area
112.3 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2

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
445-66-9
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])C(F)(F)F
InChIKey
VACNDKUQVLNNLD-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3N3O4/c8-7(9,10)3-1-4(12(14)15)6(11)5(2-3)13(16)17/h1-2H,11H2

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Names and synonyms

1 names
  • 2,6-Dinitro-4-(trifluoromethyl)aniline

Work with 4-Amino-3,5-dinitrobenzotrifluoride

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

4-Amino-3-bromo-5-nitrobenzotrifluoride113170-71-177 % similar 4-Amino-3-chloro-5-nitrobenzotrifluoride57729-79-077 % similar 4-Chloro-3,5-dinitrobenzotrifluoride393-75-965 % similar 2,6-Dinitro-4-(trifluoromethyl)phenol393-77-165 % similar 2-Nitro-4-(trifluoromethyl)aniline400-98-664 % similar 3,4-Difluoro-5-nitrobenzotrifluoride101646-01-959 % similar 3-Amino-4-nitrobenzotrifluoride402-14-259 % similar 2,4,6-Trinitroaniline489-98-559 % similar

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

Elsewhere

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