trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide

C9H8BF3N3- — CID 102386878

IUPACtrifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide
SMILESF[B-](F)(F)Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C9H8BF3N3/c11-10(12,13)7-16-6-9(14-15-16)8-4-2-1-3-5-8/h1-6H,7H2/q-1
InChIKeyDUCBHGAJBVUGPC-UHFFFAOYSA-N
MW225.99 g/mol
LogP2.33
Rot. Bonds3

About trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide

trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide (PubChem CID 102386878) has the molecular formula C9H8BF3N3- and a molecular weight of 225.99 g/mol. Its IUPAC name is trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide
PubChem CID102386878
Molecular FormulaC9H8BF3N3-
Molecular Weight225.99 g/mol
Exact Mass226.08
IUPAC Nametrifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide
SMILESF[B-](F)(F)Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C9H8BF3N3/c11-10(12,13)7-16-6-9(14-15-16)8-4-2-1-3-5-8/h1-6H,7H2/q-1
InChIKeyDUCBHGAJBVUGPC-UHFFFAOYSA-N
XLogP2.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.99
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-phenyltriazol-1-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide (CID 102386878) is trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide is F[B-](F)(F)Cn1cc(-c2ccccc2)nn1.
What is the InChIKey of trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide?
The InChIKey is DUCBHGAJBVUGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BF3N3/c11-10(12,13)7-16-6-9(14-15-16)8-4-2-1-3-5-8/h1-6H,7H2/q-1.
What are the key properties of trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide?
trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide has a molecular weight of 225.99 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide is sourced from PubChem (CID 102386878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).