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

C14H15ClF3NO — CID 69088416

IUPAC1-(7-chloro-5-ethyl-1,2,4-trifluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCCC1c2cc(Cl)ccc2C(F)C(F)N(C(C)=O)C1F
InChIInChI=1S/C14H15ClF3NO/c1-3-9-11-6-8(15)4-5-10(11)12(16)14(18)19(7(2)20)13(9)17/h4-6,9,12-14H,3H2,1-2H3
InChIKeySLSWFECAWCPADL-UHFFFAOYSA-N
MW305.73 g/mol
LogP4.30
Rot. Bonds1

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

1-(7-chloro-5-ethyl-1,2,4-trifluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (PubChem CID 69088416) 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-trifluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name1-(7-chloro-5-ethyl-1,2,4-trifluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
PubChem CID69088416
Molecular FormulaC14H15ClF3NO
Molecular Weight305.73 g/mol
Exact Mass305.08
IUPAC Name1-(7-chloro-5-ethyl-1,2,4-trifluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCCC1c2cc(Cl)ccc2C(F)C(F)N(C(C)=O)C1F
InChIInChI=1S/C14H15ClF3NO/c1-3-9-11-6-8(15)4-5-10(11)12(16)14(18)19(7(2)20)13(9)17/h4-6,9,12-14H,3H2,1-2H3
InChIKeySLSWFECAWCPADL-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-5-ethyl-1,2,4-trifluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The IUPAC name of 1-(7-chloro-5-ethyl-1,2,4-trifluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (CID 69088416) is 1-(7-chloro-5-ethyl-1,2,4-trifluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 1-(7-chloro-5-ethyl-1,2,4-trifluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 1-(7-chloro-5-ethyl-1,2,4-trifluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is CCC1c2cc(Cl)ccc2C(F)C(F)N(C(C)=O)C1F.
What is the InChIKey of 1-(7-chloro-5-ethyl-1,2,4-trifluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The InChIKey is SLSWFECAWCPADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO/c1-3-9-11-6-8(15)4-5-10(11)12(16)14(18)19(7(2)20)13(9)17/h4-6,9,12-14H,3H2,1-2H3.
What are the key properties of 1-(7-chloro-5-ethyl-1,2,4-trifluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
1-(7-chloro-5-ethyl-1,2,4-trifluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone has a molecular weight of 305.73 g/mol, XLogP of 4.30, 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-trifluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 69088416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).