chempirical

2,3,4,5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine

C13H10F3N3O5CAS 230615-59-5345.23 g/mol

Open in Covalent MOL file
NN+OO−N+OO−OFFF
Alkyl halideAmideNitro

Properties

Molecular formula
C13H10F3N3O5
Molar mass
345.23 g/mol
Exact mass
345.0573 Da
logP
2.48Crippen estimate
Polar surface area
106.6 Ų
H-bond donors / acceptors
0 / 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
230615-59-5
SMILES
C1C2CN(CC1C3=CC(=C(C=C23)[N+](=O)[O-])[N+](=O)[O-])C(=O)C(F)(F)F
InChIKey
BDTXJBWOCIFUMR-UHFFFAOYSA-N
InChI
InChI=1S/C13H10F3N3O5/c14-13(15,16)12(20)17-4-6-1-7(5-17)9-3-11(19(23)24)10(18(21)22)2-8(6)9/h2-3,6-7H,1,4-5H2

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Names and synonyms

1 names
  • 1-(7,8-Dinitro-1,2,4,5-tetrahydro-3H-1,5-methano-3-benzazepin-3-yl)-2,2,2-trifluoroethan-1-one

Work with 2,3,4,5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine

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

2,3,4,5-Tetrahydro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine-7,8-diamine230615-69-762 % similar 2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)ethanone230615-70-060 % similar 2,3,4,5-Tetrahydro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine230615-51-759 % similar 2,2,2-Trifluoro-1-(3-nitrophenyl)ethanone657-15-836 % similar (1S,4S)-1,4-Bis(4-chloro-2-fluoro-5-nitrophenyl)-1,4-butanediol1292836-20-433 % similar 2,2,2-Trifluoro-1-(1-piperidinyl)ethanone340-07-833 % similar N,N-Diethyl-2,2,2-trifluoroacetamide360-92-933 % similar (2-Nitro-4-trifluorobenzyl)acetic acid1735-91-732 % similar

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

Elsewhere

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