trifluoro-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]boranuide

C8H5BF6I- — CID 171374124

IUPACtrifluoro-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]boranuide
SMILESF[B-](F)(F)Cc1cc(C(F)(F)F)ccc1I
InChIInChI=1S/C8H5BF6I/c10-8(11,12)6-1-2-7(16)5(3-6)4-9(13,14)15/h1-3H,4H2/q-1
InChIKeyXANPNAFNPBTUAU-UHFFFAOYSA-N
MW352.83 g/mol
LogP4.24
Rot. Bonds2

About trifluoro-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]boranuide

trifluoro-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]boranuide (PubChem CID 171374124) has the molecular formula C8H5BF6I- and a molecular weight of 352.83 g/mol. Its IUPAC name is trifluoro-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]boranuide
PubChem CID171374124
Molecular FormulaC8H5BF6I-
Molecular Weight352.83 g/mol
Exact Mass352.94
IUPAC Nametrifluoro-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]boranuide
SMILESF[B-](F)(F)Cc1cc(C(F)(F)F)ccc1I
InChIInChI=1S/C8H5BF6I/c10-8(11,12)6-1-2-7(16)5(3-6)4-9(13,14)15/h1-3H,4H2/q-1
InChIKeyXANPNAFNPBTUAU-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoro-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]boranuide?
The IUPAC name of trifluoro-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]boranuide (CID 171374124) is trifluoro-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]boranuide.
What is the SMILES notation for trifluoro-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]boranuide?
The canonical SMILES for trifluoro-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]boranuide is F[B-](F)(F)Cc1cc(C(F)(F)F)ccc1I.
What is the InChIKey of trifluoro-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]boranuide?
The InChIKey is XANPNAFNPBTUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BF6I/c10-8(11,12)6-1-2-7(16)5(3-6)4-9(13,14)15/h1-3H,4H2/q-1.
What are the key properties of trifluoro-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]boranuide?
trifluoro-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]boranuide has a molecular weight of 352.83 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]boranuide is sourced from PubChem (CID 171374124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).