1-[7-(2-chloroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

C14H13ClF3NO2 — CID 59239839

IUPAC1-[7-(2-chloroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(CCl)c1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C14H13ClF3NO2/c15-8-12(20)11-2-1-9-3-5-19(6-4-10(9)7-11)13(21)14(16,17)18/h1-2,7H,3-6,8H2
InChIKeyRNVXPRZHBCJIHX-UHFFFAOYSA-N
MW319.71 g/mol
LogP2.60
Rot. Bonds2

About 1-[7-(2-chloroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

1-[7-(2-chloroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 59239839) has the molecular formula C14H13ClF3NO2 and a molecular weight of 319.71 g/mol. Its IUPAC name is 1-[7-(2-chloroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-(2-chloroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
PubChem CID59239839
Molecular FormulaC14H13ClF3NO2
Molecular Weight319.71 g/mol
Exact Mass319.06
IUPAC Name1-[7-(2-chloroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(CCl)c1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C14H13ClF3NO2/c15-8-12(20)11-2-1-9-3-5-19(6-4-10(9)7-11)13(21)14(16,17)18/h1-2,7H,3-6,8H2
InChIKeyRNVXPRZHBCJIHX-UHFFFAOYSA-N
XLogP2.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-chloroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-(2-chloroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 59239839) is 1-[7-(2-chloroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-(2-chloroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-(2-chloroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is O=C(CCl)c1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 1-[7-(2-chloroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is RNVXPRZHBCJIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NO2/c15-8-12(20)11-2-1-9-3-5-19(6-4-10(9)7-11)13(21)14(16,17)18/h1-2,7H,3-6,8H2.
What are the key properties of 1-[7-(2-chloroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
1-[7-(2-chloroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 319.71 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-chloroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 59239839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).