chempirical

Azd9496

C25H25F3N2O2CAS 1639042-08-2442.48 g/mol

Open in Covalent MOL file
NFFOOHFNH
AlkeneAlkyl halideAryl halideCarboxylic acidTertiary amine

Properties

Molecular formula
C25H25F3N2O2
Molar mass
442.48 g/mol
Exact mass
442.1868 Da
logP
5.63Crippen estimate
Polar surface area
56.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
5
Stereocentres
R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

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
1639042-08-2
SMILES
C[C@@H]1CC2=C([C@H](N1CC(C)(C)F)C3=C(C=C(C=C3F)/C=C/C(=O)O)F)NC4=CC=CC=C24
InChIKey
DFBDRVGWBHBJNR-BBNFHIFMSA-N
InChI
InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1

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Work with Azd9496

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

3-(3,4,5-Trifluorophenyl)-2-propenoic acid152152-19-735 % similar trans-3,4-Difluorocinnamic acid112897-97-934 % similar 1-Methyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid5470-37-134 % similar (2E)-3-(3-Fluorophenyl)-2-propenoic acid20595-30-633 % similar 3-(3-Fluorophenyl)-2-propenoic acid458-46-833 % similar 3,5-Difluorocinnamic acid147700-58-132 % similar 3,5-Difluorocinnamic acid84315-23-132 % similar Indole-3-acrylic acid1204-06-431 % similar

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

Elsewhere

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