N,N'-Bis[3-(trifluoromethyl-4-cyanophenyl]urea - CAS 1895865-11-8
Catalog: |
BB072608 |
Product Name: |
N,N'-Bis[3-(trifluoromethyl-4-cyanophenyl]urea |
CAS: |
1895865-11-8 |
Synonyms: |
N,N'-Bis(4-cyano-3-(trifluoromethyl)phenyl)urea; Urea, N,N'-bis(4-cyano-3-(trifluoromethyl)phenyl)- |
IUPAC Name: | 1,3-bis[4-cyano-3-(trifluoromethyl)phenyl]urea |
Molecular Weight: | 398.26 |
Molecular Formula: | C17H8F6N4O |
Canonical SMILES: | C1=CC(=C(C=C1NC(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)C(F)(F)F)C#N |
InChI: | InChI=1S/C17H8F6N4O/c18-16(19,20)13-5-11(3-1-9(13)7-24)26-15(28)27-12-4-2-10(8-25)14(6-12)17(21,22)23/h1-6H,(H2,26,27,28) |
InChI Key: | SANYYXRYMXRKGK-UHFFFAOYSA-N |
Complexity: | 617 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 398.06022986 |
Formal Charge: | 0 |
Heavy Atom Count: | 28 |
Hydrogen Bond Acceptor Count: | 9 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 398.06022986 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 88.7Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.7 |
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