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

C14H15ClF3NO — CID 86623683

IUPAC1-[7-(2-chloroethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(CCCl)cc2CC1)C(F)(F)F
InChIInChI=1S/C14H15ClF3NO/c15-6-3-10-1-2-11-4-7-19(8-5-12(11)9-10)13(20)14(16,17)18/h1-2,9H,3-8H2
InChIKeyUEGBBQHOOIDYJR-UHFFFAOYSA-N
MW305.73 g/mol
LogP2.96
Rot. Bonds2

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

1-[7-(2-chloroethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 86623683) has the molecular formula C14H15ClF3NO and a molecular weight of 305.73 g/mol. Its IUPAC name is 1-[7-(2-chloroethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-(2-chloroethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
PubChem CID86623683
Molecular FormulaC14H15ClF3NO
Molecular Weight305.73 g/mol
Exact Mass305.08
IUPAC Name1-[7-(2-chloroethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(CCCl)cc2CC1)C(F)(F)F
InChIInChI=1S/C14H15ClF3NO/c15-6-3-10-1-2-11-4-7-19(8-5-12(11)9-10)13(20)14(16,17)18/h1-2,9H,3-8H2
InChIKeyUEGBBQHOOIDYJR-UHFFFAOYSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chloroethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-(2-chloroethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 86623683) is 1-[7-(2-chloroethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-(2-chloroethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-(2-chloroethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is O=C(N1CCc2ccc(CCCl)cc2CC1)C(F)(F)F.
What is the InChIKey of 1-[7-(2-chloroethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is UEGBBQHOOIDYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO/c15-6-3-10-1-2-11-4-7-19(8-5-12(11)9-10)13(20)14(16,17)18/h1-2,9H,3-8H2.
What are the key properties of 1-[7-(2-chloroethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
1-[7-(2-chloroethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 305.73 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-chloroethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 86623683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).