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C15H15FIN3O3CAS 1236699-92-5431.21 g/mol

Open in Covalent MOL file
IFNHNONHOHOH
AlcoholAmideAryl halideSecondary amine

Properties

Molecular formula
C15H15FIN3O3
Molar mass
431.21 g/mol
Exact mass
431.0142 Da
logP
1.65Crippen estimate
Polar surface area
94.5 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1236699-92-5
SMILES
C1=CC(=C(C=C1I)F)NC2=C(C=CN=C2)C(=O)NC[C@@H](CO)O
InChIKey
VIUAUNHCRHHYNE-JTQLQIEISA-N
InChI
InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1

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Names and synonyms

1 names
  • As703026

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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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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