4,5-dihydro-3H-2-benzazepine;2-methyl-4,5-dihydro-3H-2-benzazepin-2-ium;trifluoroborane;fluoride

C21H25BF4N2 — CID 159450495

IUPAC4,5-dihydro-3H-2-benzazepine;2-methyl-4,5-dihydro-3H-2-benzazepin-2-ium;trifluoroborane;fluoride
SMILESC1=NCCCc2ccccc21.C[N+]1=Cc2ccccc2CCC1.FB(F)F.[F-]
InChIInChI=1S/C11H14N.C10H11N.BF3.FH/c1-12-8-4-7-10-5-2-3-6-11(10)9-12;1-2-5-10-8-11-7-3-6-9(10)4-1;2-1(3)4;/h2-3,5-6,9H,4,7-8H2,1H3;1-2,4-5,8H,3,6-7H2;;1H/q+1;;;/p-1
InChIKeyLTHSLNHEOQPLAO-UHFFFAOYSA-M
MW392.25 g/mol
LogP1.63
Rot. Bonds

About 4,5-dihydro-3H-2-benzazepine;2-methyl-4,5-dihydro-3H-2-benzazepin-2-ium;trifluoroborane;fluoride

4,5-dihydro-3H-2-benzazepine;2-methyl-4,5-dihydro-3H-2-benzazepin-2-ium;trifluoroborane;fluoride (PubChem CID 159450495) has the molecular formula C21H25BF4N2 and a molecular weight of 392.25 g/mol. Its IUPAC name is 4,5-dihydro-3H-2-benzazepine;2-methyl-4,5-dihydro-3H-2-benzazepin-2-ium;trifluoroborane;fluoride.

Molecular Properties

Compound Name4,5-dihydro-3H-2-benzazepine;2-methyl-4,5-dihydro-3H-2-benzazepin-2-ium;trifluoroborane;fluoride
PubChem CID159450495
Molecular FormulaC21H25BF4N2
Molecular Weight392.25 g/mol
Exact Mass392.20
IUPAC Name4,5-dihydro-3H-2-benzazepine;2-methyl-4,5-dihydro-3H-2-benzazepin-2-ium;trifluoroborane;fluoride
SMILESC1=NCCCc2ccccc21.C[N+]1=Cc2ccccc2CCC1.FB(F)F.[F-]
InChIInChI=1S/C11H14N.C10H11N.BF3.FH/c1-12-8-4-7-10-5-2-3-6-11(10)9-12;1-2-5-10-8-11-7-3-6-9(10)4-1;2-1(3)4;/h2-3,5-6,9H,4,7-8H2,1H3;1-2,4-5,8H,3,6-7H2;;1H/q+1;;;/p-1
InChIKeyLTHSLNHEOQPLAO-UHFFFAOYSA-M
XLogP1.63
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-3H-2-benzazepine;2-methyl-4,5-dihydro-3H-2-benzazepin-2-ium;trifluoroborane;fluoride?
The IUPAC name of 4,5-dihydro-3H-2-benzazepine;2-methyl-4,5-dihydro-3H-2-benzazepin-2-ium;trifluoroborane;fluoride (CID 159450495) is 4,5-dihydro-3H-2-benzazepine;2-methyl-4,5-dihydro-3H-2-benzazepin-2-ium;trifluoroborane;fluoride.
What is the SMILES notation for 4,5-dihydro-3H-2-benzazepine;2-methyl-4,5-dihydro-3H-2-benzazepin-2-ium;trifluoroborane;fluoride?
The canonical SMILES for 4,5-dihydro-3H-2-benzazepine;2-methyl-4,5-dihydro-3H-2-benzazepin-2-ium;trifluoroborane;fluoride is C1=NCCCc2ccccc21.C[N+]1=Cc2ccccc2CCC1.FB(F)F.[F-].
What is the InChIKey of 4,5-dihydro-3H-2-benzazepine;2-methyl-4,5-dihydro-3H-2-benzazepin-2-ium;trifluoroborane;fluoride?
The InChIKey is LTHSLNHEOQPLAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14N.C10H11N.BF3.FH/c1-12-8-4-7-10-5-2-3-6-11(10)9-12;1-2-5-10-8-11-7-3-6-9(10)4-1;2-1(3)4;/h2-3,5-6,9H,4,7-8H2,1H3;1-2,4-5,8H,3,6-7H2;;1H/q+1;;;/p-1.
What are the key properties of 4,5-dihydro-3H-2-benzazepine;2-methyl-4,5-dihydro-3H-2-benzazepin-2-ium;trifluoroborane;fluoride?
4,5-dihydro-3H-2-benzazepine;2-methyl-4,5-dihydro-3H-2-benzazepin-2-ium;trifluoroborane;fluoride has a molecular weight of 392.25 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-3H-2-benzazepine;2-methyl-4,5-dihydro-3H-2-benzazepin-2-ium;trifluoroborane;fluoride is sourced from PubChem (CID 159450495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).