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

C15H19F3N2O — CID 86604290

IUPAC1-[7-[(dimethylamino)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESCN(C)Cc1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C15H19F3N2O/c1-19(2)10-11-3-4-12-5-7-20(8-6-13(12)9-11)14(21)15(16,17)18/h3-4,9H,5-8,10H2,1-2H3
InChIKeyNNUXCMVPVNHFIV-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.24
Rot. Bonds2

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

1-[7-[(dimethylamino)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 86604290) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-[7-[(dimethylamino)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-[(dimethylamino)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
PubChem CID86604290
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name1-[7-[(dimethylamino)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESCN(C)Cc1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C15H19F3N2O/c1-19(2)10-11-3-4-12-5-7-20(8-6-13(12)9-11)14(21)15(16,17)18/h3-4,9H,5-8,10H2,1-2H3
InChIKeyNNUXCMVPVNHFIV-UHFFFAOYSA-N
XLogP2.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(dimethylamino)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-[(dimethylamino)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 86604290) is 1-[7-[(dimethylamino)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-[(dimethylamino)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-[(dimethylamino)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is CN(C)Cc1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 1-[7-[(dimethylamino)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is NNUXCMVPVNHFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-19(2)10-11-3-4-12-5-7-20(8-6-13(12)9-11)14(21)15(16,17)18/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1-[7-[(dimethylamino)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
1-[7-[(dimethylamino)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 300.32 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(dimethylamino)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 86604290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).