1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

C14H15ClF3NO — CID 22292812

IUPAC1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESCCC1CN(C(=O)C(F)(F)F)CCc2ccc(Cl)cc21
InChIInChI=1S/C14H15ClF3NO/c1-2-9-8-19(13(20)14(16,17)18)6-5-10-3-4-11(15)7-12(9)10/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyWPQCAJSQTLAHAA-UHFFFAOYSA-N
MW305.73 g/mol
LogP3.78
Rot. Bonds1

About 1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (PubChem CID 22292812) has the molecular formula C14H15ClF3NO and a molecular weight of 305.73 g/mol. Its IUPAC name is 1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
PubChem CID22292812
Molecular FormulaC14H15ClF3NO
Molecular Weight305.73 g/mol
Exact Mass305.08
IUPAC Name1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESCCC1CN(C(=O)C(F)(F)F)CCc2ccc(Cl)cc21
InChIInChI=1S/C14H15ClF3NO/c1-2-9-8-19(13(20)14(16,17)18)6-5-10-3-4-11(15)7-12(9)10/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyWPQCAJSQTLAHAA-UHFFFAOYSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (CID 22292812) is 1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is CCC1CN(C(=O)C(F)(F)F)CCc2ccc(Cl)cc21.
What is the InChIKey of 1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is WPQCAJSQTLAHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO/c1-2-9-8-19(13(20)14(16,17)18)6-5-10-3-4-11(15)7-12(9)10/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of 1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 305.73 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 22292812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).