chempirical

1456803-37-4

C21H22F3N3O5CAS 1456803-37-4453.42 g/mol

Open in Covalent MOL file
ONFFFNH2OHON+OO−
Alkyl halideAmideCarboxylic acidLactamNitroPrimary amine

Properties

Molecular formula
C21H22F3N3O5
Molar mass
453.42 g/mol
Exact mass
453.1512 Da
logP
3.57Crippen estimate
Polar surface area
126.8 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
4

Identifiers

CAS number
1456803-37-4
SMILES
CC1C(CC(C(=O)N1CC(F)(F)F)N)C2=CC=CC=C2.C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]
InChIKey
NLKPXTXSNDZRNG-UHFFFAOYSA-N
InChI
InChI=1S/C14H17F3N2O.C7H5NO4/c1-9-11(10-5-3-2-4-6-10)7-12(18)13(20)19(9)8-14(15,16)17;9-7(10)5-1-3-6(4-2-5)8(11)12/h2-6,9,11-12H,7-8,18H2,1H3;1-4H,(H,9,10)

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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

Leucine P-nitroanilide4178-93-236 % similar 3-Nitro-5-(trifluoromethyl)benzoic acid328-80-335 % similar 4-Nitro-dl-phenylalanine2922-40-935 % similar P-Nitro-D-phenylalanine56613-61-735 % similar P-Nitrophenylalanine949-99-535 % similar 3-Nitro-4-(trifluoromethyl)benzoic acid116965-16-334 % similar 4-Nitro-2-(trifluoromethyl)benzoic acid320-37-634 % similar 3-Amino-3-(4-nitrophenyl)propanoic Acid102308-62-333 % similar

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

Elsewhere

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