(5S)-9-bromo-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

C18H17BrF3NO2 — CID 57340518

IUPAC(5S)-9-bromo-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
SMILESCN1CCc2c(cc(O)c(O)c2Br)[C@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H17BrF3NO2/c1-23-6-5-12-13(8-15(24)17(25)16(12)19)14(9-23)10-3-2-4-11(7-10)18(20,21)22/h2-4,7-8,14,24-25H,5-6,9H2,1H3/t14-/m0/s1
InChIKeyFTKZFGGKMRGKQD-AWEZNQCLSA-N
MW416.24 g/mol
LogP4.50
Rot. Bonds1

About (5S)-9-bromo-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

(5S)-9-bromo-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (PubChem CID 57340518) has the molecular formula C18H17BrF3NO2 and a molecular weight of 416.24 g/mol. Its IUPAC name is (5S)-9-bromo-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol.

Molecular Properties

Compound Name(5S)-9-bromo-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
PubChem CID57340518
Molecular FormulaC18H17BrF3NO2
Molecular Weight416.24 g/mol
Exact Mass415.04
IUPAC Name(5S)-9-bromo-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
SMILESCN1CCc2c(cc(O)c(O)c2Br)[C@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H17BrF3NO2/c1-23-6-5-12-13(8-15(24)17(25)16(12)19)14(9-23)10-3-2-4-11(7-10)18(20,21)22/h2-4,7-8,14,24-25H,5-6,9H2,1H3/t14-/m0/s1
InChIKeyFTKZFGGKMRGKQD-AWEZNQCLSA-N
XLogP4.50
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-(3-methylphenyl)-9-nitro-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
CID 71188407
7-chloro-3-methyl-1-(3-methylphenyl)-2,4,5,6-tetrahydro-1H-3-benzazocine-8,9-diol
CID 142979727
1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 18722940
(5R)-9-bromo-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
CID 10452020
9-bromo-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
CID 5016
2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 20546705
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
7,8-dihydroxy-5-phenyl-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepine-9-carboxylic acid
CID 20529925
1-methyl-3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-c]pyridine
CID 167629812
3-methyl-7-nitro-4-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-8-ol
CID 22008416
methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 134162390
1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 110539722

Frequently Asked Questions

What is the IUPAC name of (5S)-9-bromo-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
The IUPAC name of (5S)-9-bromo-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (CID 57340518) is (5S)-9-bromo-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol.
What is the SMILES notation for (5S)-9-bromo-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
The canonical SMILES for (5S)-9-bromo-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol is CN1CCc2c(cc(O)c(O)c2Br)[C@H](c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (5S)-9-bromo-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
The InChIKey is FTKZFGGKMRGKQD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17BrF3NO2/c1-23-6-5-12-13(8-15(24)17(25)16(12)19)14(9-23)10-3-2-4-11(7-10)18(20,21)22/h2-4,7-8,14,24-25H,5-6,9H2,1H3/t14-/m0/s1.
What are the key properties of (5S)-9-bromo-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
(5S)-9-bromo-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol has a molecular weight of 416.24 g/mol, XLogP of 4.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-bromo-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol is sourced from PubChem (CID 57340518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).