chempirical

Coumarin 153

C16H14F3NO2CAS 53518-18-6309.29 g/mol

Open in Covalent MOL file
OFFFON
Alkyl halideTertiary amine

Properties

Molecular formula
C16H14F3NO2
Molar mass
309.29 g/mol
Exact mass
309.0977 Da
logP
3.51Crippen estimate
Polar surface area
33.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Identifiers

CAS number
53518-18-6
SMILES
O=c1cc(C(F)(F)F)c2cc3c4c(c2o1)CCCN4CCC3
InChIKey
VSSSHNJONFTXHS-UHFFFAOYSA-N
InChI
InChI=1S/C16H14F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7-8H,1-6H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • 1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizin-11-one, 2,3,6,7-tetrahydro-9-(trifluoromethyl)-
  • 2,3,6,7-Tetrahydro-9-(trifluoromethyl)-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-one
  • C 6F
  • Pilot 495
  • Coumarin 540A
  • Coumarin 495
  • C 153
  • Coumarin 6F
  • K 153
  • NSC 338964

Work with Coumarin 153

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

2,3,6,7,10,11-Hexahydro-1H,5H-cyclopenta[3,4][1]benzopyrano[6,7,8-ij]quinolizin-12(9H)-one41175-45-560 % similar Coumarin 34355804-65-441 % similar Coumarin 33455804-67-641 % similar 6-Chloro-7-hydroxy-4-(trifluoromethyl)coumarin119179-66-739 % similar 7-Amino-4-(trifluoromethyl)coumarin53518-15-336 % similar 8-Hydroxyjulolidine-9-carboxaldehyde63149-33-736 % similar 8-Hydroxyjulolidine41175-50-233 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook