N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-2,2,2-trifluoroacetamide

C16H18F3N3O4 — CID 86634059

IUPACN-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-2,2,2-trifluoroacetamide
SMILESCCN1C(=O)C(NC(=O)C(F)(F)F)CC(C)(C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H18F3N3O4/c1-4-21-12-7-9(22(25)26)5-6-10(12)15(2,3)8-11(13(21)23)20-14(24)16(17,18)19/h5-7,11H,4,8H2,1-3H3,(H,20,24)
InChIKeyOYFNNSLGWURCNY-UHFFFAOYSA-N
MW373.33 g/mol
LogP2.68
Rot. Bonds3

About N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-2,2,2-trifluoroacetamide

N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-2,2,2-trifluoroacetamide (PubChem CID 86634059) has the molecular formula C16H18F3N3O4 and a molecular weight of 373.33 g/mol. Its IUPAC name is N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-2,2,2-trifluoroacetamide
PubChem CID86634059
Molecular FormulaC16H18F3N3O4
Molecular Weight373.33 g/mol
Exact Mass373.12
IUPAC NameN-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-2,2,2-trifluoroacetamide
SMILESCCN1C(=O)C(NC(=O)C(F)(F)F)CC(C)(C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H18F3N3O4/c1-4-21-12-7-9(22(25)26)5-6-10(12)15(2,3)8-11(13(21)23)20-14(24)16(17,18)19/h5-7,11H,4,8H2,1-3H3,(H,20,24)
InChIKeyOYFNNSLGWURCNY-UHFFFAOYSA-N
XLogP2.68
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-2,2,2-trifluoroacetamide (CID 86634059) is N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-2,2,2-trifluoroacetamide is CCN1C(=O)C(NC(=O)C(F)(F)F)CC(C)(C)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-2,2,2-trifluoroacetamide?
The InChIKey is OYFNNSLGWURCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O4/c1-4-21-12-7-9(22(25)26)5-6-10(12)15(2,3)8-11(13(21)23)20-14(24)16(17,18)19/h5-7,11H,4,8H2,1-3H3,(H,20,24).
What are the key properties of N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-2,2,2-trifluoroacetamide?
N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-2,2,2-trifluoroacetamide has a molecular weight of 373.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86634059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).