1-(7-chloro-5-methyl-8-prop-2-enoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

C16H17ClF3NO2 — CID 22292782

IUPAC1-(7-chloro-5-methyl-8-prop-2-enoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESC=CCOc1cc2c(cc1Cl)C(C)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C16H17ClF3NO2/c1-3-6-23-14-7-11-4-5-21(15(22)16(18,19)20)9-10(2)12(11)8-13(14)17/h3,7-8,10H,1,4-6,9H2,2H3
InChIKeyNAXOFONNXWIQOK-UHFFFAOYSA-N
MW347.76 g/mol
LogP3.96
Rot. Bonds3

About 1-(7-chloro-5-methyl-8-prop-2-enoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

1-(7-chloro-5-methyl-8-prop-2-enoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (PubChem CID 22292782) has the molecular formula C16H17ClF3NO2 and a molecular weight of 347.76 g/mol. Its IUPAC name is 1-(7-chloro-5-methyl-8-prop-2-enoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-chloro-5-methyl-8-prop-2-enoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
PubChem CID22292782
Molecular FormulaC16H17ClF3NO2
Molecular Weight347.76 g/mol
Exact Mass347.09
IUPAC Name1-(7-chloro-5-methyl-8-prop-2-enoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESC=CCOc1cc2c(cc1Cl)C(C)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C16H17ClF3NO2/c1-3-6-23-14-7-11-4-5-21(15(22)16(18,19)20)9-10(2)12(11)8-13(14)17/h3,7-8,10H,1,4-6,9H2,2H3
InChIKeyNAXOFONNXWIQOK-UHFFFAOYSA-N
XLogP3.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-5-methyl-8-prop-2-enoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-chloro-5-methyl-8-prop-2-enoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (CID 22292782) is 1-(7-chloro-5-methyl-8-prop-2-enoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-chloro-5-methyl-8-prop-2-enoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-chloro-5-methyl-8-prop-2-enoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is C=CCOc1cc2c(cc1Cl)C(C)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 1-(7-chloro-5-methyl-8-prop-2-enoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is NAXOFONNXWIQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3NO2/c1-3-6-23-14-7-11-4-5-21(15(22)16(18,19)20)9-10(2)12(11)8-13(14)17/h3,7-8,10H,1,4-6,9H2,2H3.
What are the key properties of 1-(7-chloro-5-methyl-8-prop-2-enoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
1-(7-chloro-5-methyl-8-prop-2-enoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 347.76 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-5-methyl-8-prop-2-enoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 22292782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).