(2-bromo-6-nitrophenyl)methyl-trifluoroboranuide

C7H5BBrF3NO2- — CID 171374100

IUPAC(2-bromo-6-nitrophenyl)methyl-trifluoroboranuide
SMILESO=[N+]([O-])c1cccc(Br)c1C[B-](F)(F)F
InChIInChI=1S/C7H5BBrF3NO2/c9-6-2-1-3-7(13(14)15)5(6)4-8(10,11)12/h1-3H,4H2/q-1
InChIKeyXVEYLPXKXFXDNU-UHFFFAOYSA-N
MW282.83 g/mol
LogP3.29
Rot. Bonds3

About (2-bromo-6-nitrophenyl)methyl-trifluoroboranuide

(2-bromo-6-nitrophenyl)methyl-trifluoroboranuide (PubChem CID 171374100) has the molecular formula C7H5BBrF3NO2- and a molecular weight of 282.83 g/mol. Its IUPAC name is (2-bromo-6-nitrophenyl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(2-bromo-6-nitrophenyl)methyl-trifluoroboranuide
PubChem CID171374100
Molecular FormulaC7H5BBrF3NO2-
Molecular Weight282.83 g/mol
Exact Mass281.96
IUPAC Name(2-bromo-6-nitrophenyl)methyl-trifluoroboranuide
SMILESO=[N+]([O-])c1cccc(Br)c1C[B-](F)(F)F
InChIInChI=1S/C7H5BBrF3NO2/c9-6-2-1-3-7(13(14)15)5(6)4-8(10,11)12/h1-3H,4H2/q-1
InChIKeyXVEYLPXKXFXDNU-UHFFFAOYSA-N
XLogP3.29
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.83
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide
CID 171373996
1-(2-bromo-6-nitrophenyl)-N,N-dimethylmethanamine
CID 165469208
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
1-bromo-2-nitrobenzene
CID 158366116
2-(benzenesulfonylmethyl)-1-bromo-3-nitrobenzene
CID 13256982
(2-bromo-6-nitrophenyl)methyl-methylcarbamic acid
CID 18444468
1-bromo-2-chloro-3-nitrobenzene
CID 22736053
1-bromo-2-nitrobenzene;ethane
CID 91072043
2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene
CID 19771317
(2-chloro-3-nitrophenyl)-trifluoroboranuide
CID 167720613
2-(bromomethyl)-1-nitro-3-phenylbenzene
CID 14317416
(2-bromo-6-nitrophenyl) trifluoromethanesulfonate
CID 122200849

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-nitrophenyl)methyl-trifluoroboranuide?
The IUPAC name of (2-bromo-6-nitrophenyl)methyl-trifluoroboranuide (CID 171374100) is (2-bromo-6-nitrophenyl)methyl-trifluoroboranuide.
What is the SMILES notation for (2-bromo-6-nitrophenyl)methyl-trifluoroboranuide?
The canonical SMILES for (2-bromo-6-nitrophenyl)methyl-trifluoroboranuide is O=[N+]([O-])c1cccc(Br)c1C[B-](F)(F)F.
What is the InChIKey of (2-bromo-6-nitrophenyl)methyl-trifluoroboranuide?
The InChIKey is XVEYLPXKXFXDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BBrF3NO2/c9-6-2-1-3-7(13(14)15)5(6)4-8(10,11)12/h1-3H,4H2/q-1.
What are the key properties of (2-bromo-6-nitrophenyl)methyl-trifluoroboranuide?
(2-bromo-6-nitrophenyl)methyl-trifluoroboranuide has a molecular weight of 282.83 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-nitrophenyl)methyl-trifluoroboranuide is sourced from PubChem (CID 171374100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).