1-(1,2-dihydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

C12H10F3NO — CID 168756319

IUPAC1-(1,2-dihydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1C=Cc2ccccc2CC1)C(F)(F)F
InChIInChI=1S/C12H10F3NO/c13-12(14,15)11(17)16-7-5-9-3-1-2-4-10(9)6-8-16/h1-5,7H,6,8H2
InChIKeyABUHZKPHBLKTPF-UHFFFAOYSA-N
MW241.21 g/mol
LogP2.60
Rot. Bonds

About 1-(1,2-dihydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

1-(1,2-dihydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (PubChem CID 168756319) has the molecular formula C12H10F3NO and a molecular weight of 241.21 g/mol. Its IUPAC name is 1-(1,2-dihydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1,2-dihydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
PubChem CID168756319
Molecular FormulaC12H10F3NO
Molecular Weight241.21 g/mol
Exact Mass241.07
IUPAC Name1-(1,2-dihydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1C=Cc2ccccc2CC1)C(F)(F)F
InChIInChI=1S/C12H10F3NO/c13-12(14,15)11(17)16-7-5-9-3-1-2-4-10(9)6-8-16/h1-5,7H,6,8H2
InChIKeyABUHZKPHBLKTPF-UHFFFAOYSA-N
XLogP2.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dihydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1,2-dihydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (CID 168756319) is 1-(1,2-dihydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1,2-dihydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1,2-dihydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is O=C(N1C=Cc2ccccc2CC1)C(F)(F)F.
What is the InChIKey of 1-(1,2-dihydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is ABUHZKPHBLKTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO/c13-12(14,15)11(17)16-7-5-9-3-1-2-4-10(9)6-8-16/h1-5,7H,6,8H2.
What are the key properties of 1-(1,2-dihydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
1-(1,2-dihydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 241.21 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 168756319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).