1-(5-Bromo-4-chloro-2-fluoro-benzenesulfonyl)-4,4-dimethyl-1,2,3,4-tetrahydro-quinoline

HCID 68469273

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CC1(C)CCN(S(=O)(=O)c2cc(Br)c(Cl)cc2F)c2ccccc21
InChIKey: NYQBCCRSJRXLRH-UHFFFAOYSA-N
Molecular formula: C17H16BrClFNO2S
Average molar mass: 432.7 g/mol
Monoisotopic mass: 430.97577

Names & identifiers

Preferred name: 1-(5-Bromo-4-chloro-2-fluoro-benzenesulfonyl)-4,4-dimethyl-1,2,3,4-tetrahydro-quinoline
IUPAC: 1-(5-bromo-4-chloro-2-fluorophenyl)sulfonyl-4,4-dimethyl-2,3-dihydroquinoline

Names & synonyms

SCHEMBL2992724SCHEMBL30993861NYQBCCRSJRXLRH-UHFFFAOYSA-N1-(5-bromo-4-chloro-2-fluoro-benzenesulfonyl)-4,4-dimethyl-1,2,3,4-tetrahydro-quinoline

Database identifiers

PubChem CID: 68469273

Properties

Computed structural properties

XLogP: 5.3
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 24
Formal charge: 0
Complexity: 567

Related reactions

12 records

New reaction record

HRID 666179As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 687218As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1145435As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1891370As productuspto-grants-2013_08

HRID 1891371As reactantuspto-grants-2013_08

HRID 1891385As productuspto-grants-2013_08

HRID 1891386As reactantuspto-grants-2013_08

HRID 2124597As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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