1,1-Dimethylethyl N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(3,3,3-trifluoropropyl)alaninate

HCID 86631997
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Basic information

Standard SMILES
C[C@@H](C(=O)OC(C)(C)C)N(CCC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIKey
AVNYCGDQCVOKCA-NSHDSACASA-N
Molecular formula
C18H20F6N2O2
Average molar mass
410.4 g/mol
Monoisotopic mass
410.14289686

Names & identifiers

Preferred name
1,1-Dimethylethyl N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(3,3,3-trifluoropropyl)alaninate
IUPAC
tert-butyl (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanoate

Names & synonyms

1,1-Dimethylethyl N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(3,3,3-trifluoropropyl)alaninateSCHEMBL3295006

Database identifiers

PubChem CID
86631997

Properties

Computed structural properties

XLogP
5.4
Topological polar surface area
53.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
10
Rotatable bonds
7
Heavy atoms
28

Related reactions

2 records
New reaction record

Compound notes

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