N-[6-nitro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide

C14H14F3N3O4 — CID 165113925

IUPACN-[6-nitro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1[N+](=O)[O-])CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C14H14F3N3O4/c1-8(21)18-11-3-2-9-4-6-19(13(22)14(15,16)17)7-5-10(9)12(11)20(23)24/h2-3H,4-7H2,1H3,(H,18,21)
InChIKeyKQOBUBMPCRTBDB-UHFFFAOYSA-N
MW345.28 g/mol
LogP2.04
Rot. Bonds2

About N-[6-nitro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide

N-[6-nitro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide (PubChem CID 165113925) has the molecular formula C14H14F3N3O4 and a molecular weight of 345.28 g/mol. Its IUPAC name is N-[6-nitro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide.

Molecular Properties

Compound NameN-[6-nitro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide
PubChem CID165113925
Molecular FormulaC14H14F3N3O4
Molecular Weight345.28 g/mol
Exact Mass345.09
IUPAC NameN-[6-nitro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1[N+](=O)[O-])CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C14H14F3N3O4/c1-8(21)18-11-3-2-9-4-6-19(13(22)14(15,16)17)7-5-10(9)12(11)20(23)24/h2-3H,4-7H2,1H3,(H,18,21)
InChIKeyKQOBUBMPCRTBDB-UHFFFAOYSA-N
XLogP2.04
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 52.04
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-[6-nitro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide?
The IUPAC name of N-[6-nitro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide (CID 165113925) is N-[6-nitro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide.
What is the SMILES notation for N-[6-nitro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide?
The canonical SMILES for N-[6-nitro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide is CC(=O)Nc1ccc2c(c1[N+](=O)[O-])CCN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of N-[6-nitro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide?
The InChIKey is KQOBUBMPCRTBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O4/c1-8(21)18-11-3-2-9-4-6-19(13(22)14(15,16)17)7-5-10(9)12(11)20(23)24/h2-3H,4-7H2,1H3,(H,18,21).
What are the key properties of N-[6-nitro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide?
N-[6-nitro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide has a molecular weight of 345.28 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-nitro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide is sourced from PubChem (CID 165113925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).