(2S)-5-bromo-1-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline

C18H16BrF4NO — CID 59009890

IUPAC(2S)-5-bromo-1-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline
SMILESCN1c2cccc(Br)c2CC[C@H]1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C18H16BrF4NO/c1-24-15(9-8-13-14(19)6-3-7-16(13)24)11-4-2-5-12(10-11)25-18(22,23)17(20)21/h2-7,10,15,17H,8-9H2,1H3/t15-/m0/s1
InChIKeySIACYLKSEJFIPE-HNNXBMFYSA-N
MW418.23 g/mol
LogP5.81
Rot. Bonds4

About (2S)-5-bromo-1-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline

(2S)-5-bromo-1-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline (PubChem CID 59009890) has the molecular formula C18H16BrF4NO and a molecular weight of 418.23 g/mol. Its IUPAC name is (2S)-5-bromo-1-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name(2S)-5-bromo-1-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline
PubChem CID59009890
Molecular FormulaC18H16BrF4NO
Molecular Weight418.23 g/mol
Exact Mass417.04
IUPAC Name(2S)-5-bromo-1-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline
SMILESCN1c2cccc(Br)c2CC[C@H]1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C18H16BrF4NO/c1-24-15(9-8-13-14(19)6-3-7-16(13)24)11-4-2-5-12(10-11)25-18(22,23)17(20)21/h2-7,10,15,17H,8-9H2,1H3/t15-/m0/s1
InChIKeySIACYLKSEJFIPE-HNNXBMFYSA-N
XLogP5.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.23
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2S)-5-bromo-1-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 59009841
(2R)-1-propyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinoline
CID 143710700
(2S)-1-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 24775477
5-bromo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
CID 59009817
1,1,1-trifluoro-3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 24774923
1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 154983267
sulfane;(2S)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 159457832
(2R)-1-propyl-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinoline
CID 143710713
1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-bromoethanone;ethane
CID 143710657
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 171945486
(2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;[3-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)oxirane;(2S)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 159981204
ethane;2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-thiophen-2-yl-1,2,3,4-tetrahydroquinoline
CID 143710731

Frequently Asked Questions

What is the IUPAC name of (2S)-5-bromo-1-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline?
The IUPAC name of (2S)-5-bromo-1-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline (CID 59009890) is (2S)-5-bromo-1-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for (2S)-5-bromo-1-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for (2S)-5-bromo-1-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline is CN1c2cccc(Br)c2CC[C@H]1c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of (2S)-5-bromo-1-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline?
The InChIKey is SIACYLKSEJFIPE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16BrF4NO/c1-24-15(9-8-13-14(19)6-3-7-16(13)24)11-4-2-5-12(10-11)25-18(22,23)17(20)21/h2-7,10,15,17H,8-9H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-5-bromo-1-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline?
(2S)-5-bromo-1-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline has a molecular weight of 418.23 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-bromo-1-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 59009890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).