3-methyl-7-nitro-4-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-8-ol

C18H17F3N2O3 — CID 22008416

IUPAC3-methyl-7-nitro-4-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-8-ol
SMILESCN1CCc2cc(O)c([N+](=O)[O-])cc2CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O3/c1-22-6-5-11-10-17(24)16(23(25)26)9-13(11)8-15(22)12-3-2-4-14(7-12)18(19,20)21/h2-4,7,9-10,15,24H,5-6,8H2,1H3
InChIKeyCGIKKLJMVYBVJX-UHFFFAOYSA-N
MW366.34 g/mol
LogP4.09
Rot. Bonds2

About 3-methyl-7-nitro-4-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-8-ol

3-methyl-7-nitro-4-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-8-ol (PubChem CID 22008416) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 3-methyl-7-nitro-4-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-8-ol.

Molecular Properties

Compound Name3-methyl-7-nitro-4-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-8-ol
PubChem CID22008416
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name3-methyl-7-nitro-4-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-8-ol
SMILESCN1CCc2cc(O)c([N+](=O)[O-])cc2CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O3/c1-22-6-5-11-10-17(24)16(23(25)26)9-13(11)8-15(22)12-3-2-4-14(7-12)18(19,20)21/h2-4,7,9-10,15,24H,5-6,8H2,1H3
InChIKeyCGIKKLJMVYBVJX-UHFFFAOYSA-N
XLogP4.09
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
1-methylsulfonyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 128963640
[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 129372817
1-amino-6-[3-(trifluoromethyl)phenyl]piperidin-2-one
CID 66618912
(5S)-9-bromo-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
CID 57340518
tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol
CID 145268921
3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one
CID 162559204
1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine
CID 59485705
(3R)-4-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]thiomorpholine
CID 124617909
(3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 99703425
3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine
CID 151420436
(1,5-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129397988

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-nitro-4-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-8-ol?
The IUPAC name of 3-methyl-7-nitro-4-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-8-ol (CID 22008416) is 3-methyl-7-nitro-4-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-8-ol.
What is the SMILES notation for 3-methyl-7-nitro-4-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-8-ol?
The canonical SMILES for 3-methyl-7-nitro-4-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-8-ol is CN1CCc2cc(O)c([N+](=O)[O-])cc2CC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-7-nitro-4-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-8-ol?
The InChIKey is CGIKKLJMVYBVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-22-6-5-11-10-17(24)16(23(25)26)9-13(11)8-15(22)12-3-2-4-14(7-12)18(19,20)21/h2-4,7,9-10,15,24H,5-6,8H2,1H3.
What are the key properties of 3-methyl-7-nitro-4-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-8-ol?
3-methyl-7-nitro-4-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-8-ol has a molecular weight of 366.34 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-nitro-4-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-8-ol is sourced from PubChem (CID 22008416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).