(2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide

C7H5BBrF3NO3- — CID 103013042

IUPAC(2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide
SMILESO=[N+]([O-])c1ccc(Br)c(OC[B-](F)(F)F)c1
InChIInChI=1S/C7H5BBrF3NO3/c9-6-2-1-5(13(14)15)3-7(6)16-4-8(10,11)12/h1-3H,4H2/q-1
InChIKeyPWKVCPRAJCGUGW-UHFFFAOYSA-N
MW298.83 g/mol
LogP3.12
Rot. Bonds4

About (2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide

(2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide (PubChem CID 103013042) has the molecular formula C7H5BBrF3NO3- and a molecular weight of 298.83 g/mol. Its IUPAC name is (2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide
PubChem CID103013042
Molecular FormulaC7H5BBrF3NO3-
Molecular Weight298.83 g/mol
Exact Mass297.95
IUPAC Name(2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide
SMILESO=[N+]([O-])c1ccc(Br)c(OC[B-](F)(F)F)c1
InChIInChI=1S/C7H5BBrF3NO3/c9-6-2-1-5(13(14)15)3-7(6)16-4-8(10,11)12/h1-3H,4H2/q-1
InChIKeyPWKVCPRAJCGUGW-UHFFFAOYSA-N
XLogP3.12
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.83
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxy-4-nitrophenoxy)methyl]boranuide
CID 63703665
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
5-(2-bromo-5-nitrophenoxy)pentan-1-ol
CID 102975174
1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene
CID 86684782
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylethanamine
CID 18980113
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene
CID 103013501
1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235957
4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid
CID 103012584
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
CID 102975219
4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide
CID 103013076

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide?
The IUPAC name of (2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide (CID 103013042) is (2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide.
What is the SMILES notation for (2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide?
The canonical SMILES for (2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide is O=[N+]([O-])c1ccc(Br)c(OC[B-](F)(F)F)c1.
What is the InChIKey of (2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide?
The InChIKey is PWKVCPRAJCGUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BBrF3NO3/c9-6-2-1-5(13(14)15)3-7(6)16-4-8(10,11)12/h1-3H,4H2/q-1.
What are the key properties of (2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide?
(2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide has a molecular weight of 298.83 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide is sourced from PubChem (CID 103013042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).