[(2-bromophenyl)methyl-methylamino]methyl-trifluoroboranuide

C9H11BBrF3N- — CID 63701500

IUPAC[(2-bromophenyl)methyl-methylamino]methyl-trifluoroboranuide
SMILESCN(Cc1ccccc1Br)C[B-](F)(F)F
InChIInChI=1S/C9H11BBrF3N/c1-15(7-10(12,13)14)6-8-4-2-3-5-9(8)11/h2-5H,6-7H2,1H3/q-1
InChIKeyFEYIVOAQRIRBMX-UHFFFAOYSA-N
MW280.90 g/mol
LogP3.27
Rot. Bonds4

About [(2-bromophenyl)methyl-methylamino]methyl-trifluoroboranuide

[(2-bromophenyl)methyl-methylamino]methyl-trifluoroboranuide (PubChem CID 63701500) has the molecular formula C9H11BBrF3N- and a molecular weight of 280.90 g/mol. Its IUPAC name is [(2-bromophenyl)methyl-methylamino]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[(2-bromophenyl)methyl-methylamino]methyl-trifluoroboranuide
PubChem CID63701500
Molecular FormulaC9H11BBrF3N-
Molecular Weight280.90 g/mol
Exact Mass280.01
IUPAC Name[(2-bromophenyl)methyl-methylamino]methyl-trifluoroboranuide
SMILESCN(Cc1ccccc1Br)C[B-](F)(F)F
InChIInChI=1S/C9H11BBrF3N/c1-15(7-10(12,13)14)6-8-4-2-3-5-9(8)11/h2-5H,6-7H2,1H3/q-1
InChIKeyFEYIVOAQRIRBMX-UHFFFAOYSA-N
XLogP3.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.90
LogP ≤ 53.27
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 [(2-bromophenyl)methyl-methylamino]methyl-trifluoroboranuide?
The IUPAC name of [(2-bromophenyl)methyl-methylamino]methyl-trifluoroboranuide (CID 63701500) is [(2-bromophenyl)methyl-methylamino]methyl-trifluoroboranuide.
What is the SMILES notation for [(2-bromophenyl)methyl-methylamino]methyl-trifluoroboranuide?
The canonical SMILES for [(2-bromophenyl)methyl-methylamino]methyl-trifluoroboranuide is CN(Cc1ccccc1Br)C[B-](F)(F)F.
What is the InChIKey of [(2-bromophenyl)methyl-methylamino]methyl-trifluoroboranuide?
The InChIKey is FEYIVOAQRIRBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BBrF3N/c1-15(7-10(12,13)14)6-8-4-2-3-5-9(8)11/h2-5H,6-7H2,1H3/q-1.
What are the key properties of [(2-bromophenyl)methyl-methylamino]methyl-trifluoroboranuide?
[(2-bromophenyl)methyl-methylamino]methyl-trifluoroboranuide has a molecular weight of 280.90 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-bromophenyl)methyl-methylamino]methyl-trifluoroboranuide is sourced from PubChem (CID 63701500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).