3-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzenamine - CAS 130973-96-5
Catalog: |
BB057101 |
Product Name: |
3-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzenamine |
CAS: |
130973-96-5 |
Synonyms: |
3H-Diazirine, benzenamine deriv.;3-[3-(Trifluoromethyl)-3H-diaziren-3-yl]aniline; meta-trifluoromethyldiazirinoaniline |
IUPAC Name: | 3-[3-(trifluoromethyl)diazirin-3-yl]aniline |
Description: | 3-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzenamine is a key intermediate in the synthesis of photoaffinity probes. |
Molecular Weight: | 201.15 |
Molecular Formula: | C8H6F3N3 |
Canonical SMILES: | C1=CC(=CC(=C1)N)C2(N=N2)C(F)(F)F |
InChI: | InChI=1S/C8H6F3N3/c9-8(10,11)7(13-14-7)5-2-1-3-6(12)4-5/h1-4H,12H2 |
InChI Key: | OFNZVAOBGWMWBY-UHFFFAOYSA-N |
References: | Wixe, Torbjoern., et al.:Tetrahedron Lett., 58, 3350 (2017). |
Complexity: | 255 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 201.05138169 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 201.05138169 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 50.7Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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