BRL-16644 free base

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Basic information

CAS: 65512-99-4
Standard SMILES: CN(C)CCOc1ccc2c(c1)OC(C)(C)CC2c1cccc(C(F)(F)F)c1
InChIKey: JXMMPZKBOUKGPG-UHFFFAOYSA-N
Molecular formula: C22H26F3NO2
Average molar mass: 393.4 g/mol
Monoisotopic mass: 393.19156373

Names & identifiers

Preferred name: BRL-16644 free base
IUPAC: 2-[[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrochromen-7-yl]oxy]-N,N-dimethylethanamine

Names & synonyms

BRL-16644 free baseBRL 16644- parentF540POT453BRL-16644 free base, (+/-)-UNII-F540POT45365512-99-4Ethanamine, 2-((3,4-dihydro-2,2-dimethyl-4-(3-(trifluoromethyl)phenyl)-2H-1-benzopyran-7-yl)oxy)-N,N-dimethyl-DTXSID7043956SCHEMBL11361000JXMMPZKBOUKGPG-UHFFFAOYSA-NQ272776492-({2,2-Dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-N,N-dimethylethan-1-amine

Database identifiers

CAS: 65512-99-4
PubChem CID: 42988
DTXSID: DTXSID7043956
UNII: F540POT453
Nikkaji: J535.193F

Properties

Computed structural properties

XLogP: 5.2
Topological polar surface area: 21.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 28
Formal charge: 0
Complexity: 509

Related reactions

1 records

New reaction record

HRID 96184As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

Compound notes

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