1-(3,5-Bistrifluoromethylphenyl)-3-(4-tert-butylpiperidino)prop-1-yne 2-hydroxyethanesulphonate

HCID 12799863
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Basic information

Standard SMILES
CC(C)(C)C1CCN(CC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.O=S(=O)(O)CCO
InChIKey
FXYOVGHVAOXRKE-UHFFFAOYSA-N
Molecular formula
C22H29F6NO4S
Average molar mass
517.5 g/mol
Monoisotopic mass
517.17214855

Names & identifiers

Preferred name
1-(3,5-Bistrifluoromethylphenyl)-3-(4-tert-butylpiperidino)prop-1-yne 2-hydroxyethanesulphonate
IUPAC
1-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]-4-tert-butylpiperidine;2-hydroxyethanesulfonic acid

Names & synonyms

1-(3,5-bistrifluoromethylphenyl)-3-(4-tert-butylpiperidino)prop-1-yne 2-hydroxyethanesulphonateSCHEMBL11174347

Database identifiers

PubChem CID
12799863

Properties

Computed structural properties

Topological polar surface area
86.2 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
11
Rotatable bonds
5
Heavy atoms
34

Related reactions

1 records
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Compound notes

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