trifluoro-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-1-en-2-yl]boranuide

C13H16BF3N- — CID 106746118

IUPACtrifluoro-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-1-en-2-yl]boranuide
SMILESC=C(CN1CCc2ccccc2CC1)[B-](F)(F)F
InChIInChI=1S/C13H16BF3N/c1-11(14(15,16)17)10-18-8-6-12-4-2-3-5-13(12)7-9-18/h2-5H,1,6-10H2/q-1
InChIKeyXUNWWSLXXUHGNX-UHFFFAOYSA-N
MW254.08 g/mol
LogP3.03
Rot. Bonds3

About trifluoro-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-1-en-2-yl]boranuide

trifluoro-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-1-en-2-yl]boranuide (PubChem CID 106746118) has the molecular formula C13H16BF3N- and a molecular weight of 254.08 g/mol. Its IUPAC name is trifluoro-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-1-en-2-yl]boranuide
PubChem CID106746118
Molecular FormulaC13H16BF3N-
Molecular Weight254.08 g/mol
Exact Mass254.13
IUPAC Nametrifluoro-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-1-en-2-yl]boranuide
SMILESC=C(CN1CCc2ccccc2CC1)[B-](F)(F)F
InChIInChI=1S/C13H16BF3N/c1-11(14(15,16)17)10-18-8-6-12-4-2-3-5-13(12)7-9-18/h2-5H,1,6-10H2/q-1
InChIKeyXUNWWSLXXUHGNX-UHFFFAOYSA-N
XLogP3.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-1-en-2-yl]boranuide (CID 106746118) is trifluoro-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-1-en-2-yl]boranuide is C=C(CN1CCc2ccccc2CC1)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-1-en-2-yl]boranuide?
The InChIKey is XUNWWSLXXUHGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BF3N/c1-11(14(15,16)17)10-18-8-6-12-4-2-3-5-13(12)7-9-18/h2-5H,1,6-10H2/q-1.
What are the key properties of trifluoro-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-1-en-2-yl]boranuide?
trifluoro-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-1-en-2-yl]boranuide has a molecular weight of 254.08 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).