(2S,3S)-2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1,2,3,4-tetrahydroquinoline

C17H16F3NOS — CID 132565219

IUPAC(2S,3S)-2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1,2,3,4-tetrahydroquinoline
SMILESCOc1ccc([C@@H]2Nc3ccccc3C[C@@H]2SC(F)(F)F)cc1
InChIInChI=1S/C17H16F3NOS/c1-22-13-8-6-11(7-9-13)16-15(23-17(18,19)20)10-12-4-2-3-5-14(12)21-16/h2-9,15-16,21H,10H2,1H3/t15-,16-/m0/s1
InChIKeyUVPQYZOFNPULGC-HOTGVXAUSA-N
MW339.38 g/mol
LogP5.03
Rot. Bonds3

About (2S,3S)-2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1,2,3,4-tetrahydroquinoline

(2S,3S)-2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1,2,3,4-tetrahydroquinoline (PubChem CID 132565219) has the molecular formula C17H16F3NOS and a molecular weight of 339.38 g/mol. Its IUPAC name is (2S,3S)-2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name(2S,3S)-2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1,2,3,4-tetrahydroquinoline
PubChem CID132565219
Molecular FormulaC17H16F3NOS
Molecular Weight339.38 g/mol
Exact Mass339.09
IUPAC Name(2S,3S)-2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1,2,3,4-tetrahydroquinoline
SMILESCOc1ccc([C@@H]2Nc3ccccc3C[C@@H]2SC(F)(F)F)cc1
InChIInChI=1S/C17H16F3NOS/c1-22-13-8-6-11(7-9-13)16-15(23-17(18,19)20)10-12-4-2-3-5-14(12)21-16/h2-9,15-16,21H,10H2,1H3/t15-,16-/m0/s1
InChIKeyUVPQYZOFNPULGC-HOTGVXAUSA-N
XLogP5.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-2-(4-methoxyphenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline
CID 71606353
(2R,3S)-2-phenyl-3-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 122219659
N-[(2S,3S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydroquinolin-3-yl]-4-methylbenzenesulfonamide
CID 102127684
(3aR,4R,9bR)-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 101231058
(3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 15612122
2-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
CID 164550227
(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 70046943
(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 14156215
(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 70047231
(4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11369917
4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 577333
(2R,3S)-3-ethyl-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 70994764

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of (2S,3S)-2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1,2,3,4-tetrahydroquinoline (CID 132565219) is (2S,3S)-2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for (2S,3S)-2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for (2S,3S)-2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1,2,3,4-tetrahydroquinoline is COc1ccc([C@@H]2Nc3ccccc3C[C@@H]2SC(F)(F)F)cc1.
What is the InChIKey of (2S,3S)-2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is UVPQYZOFNPULGC-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H16F3NOS/c1-22-13-8-6-11(7-9-13)16-15(23-17(18,19)20)10-12-4-2-3-5-14(12)21-16/h2-9,15-16,21H,10H2,1H3/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1,2,3,4-tetrahydroquinoline?
(2S,3S)-2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 339.38 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 132565219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).