(3,5-dimethyl-1,2-oxazol-4-yl)-trifluoroboranuide

C5H6BF3NO- — CID 25212880

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)-trifluoroboranuide
SMILESCc1noc(C)c1[B-](F)(F)F
InChIInChI=1S/C5H6BF3NO/c1-3-5(6(7,8)9)4(2)11-10-3/h1-2H3/q-1
InChIKeyCKNMFCBKBGVIFK-UHFFFAOYSA-N
MW163.91 g/mol
LogP1.35
Rot. Bonds1

About (3,5-dimethyl-1,2-oxazol-4-yl)-trifluoroboranuide

(3,5-dimethyl-1,2-oxazol-4-yl)-trifluoroboranuide (PubChem CID 25212880) has the molecular formula C5H6BF3NO- and a molecular weight of 163.91 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)-trifluoroboranuide.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)-trifluoroboranuide
PubChem CID25212880
Molecular FormulaC5H6BF3NO-
Molecular Weight163.91 g/mol
Exact Mass164.05
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)-trifluoroboranuide
SMILESCc1noc(C)c1[B-](F)(F)F
InChIInChI=1S/C5H6BF3NO/c1-3-5(6(7,8)9)4(2)11-10-3/h1-2H3/q-1
InChIKeyCKNMFCBKBGVIFK-UHFFFAOYSA-N
XLogP1.35
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.91
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3,5-dimethyl-1,2-oxazol-4-yl)-trifluoroboranuide?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-trifluoroboranuide (CID 25212880) is (3,5-dimethyl-1,2-oxazol-4-yl)-trifluoroboranuide.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)-trifluoroboranuide?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)-trifluoroboranuide is Cc1noc(C)c1[B-](F)(F)F.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)-trifluoroboranuide?
The InChIKey is CKNMFCBKBGVIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BF3NO/c1-3-5(6(7,8)9)4(2)11-10-3/h1-2H3/q-1.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)-trifluoroboranuide?
(3,5-dimethyl-1,2-oxazol-4-yl)-trifluoroboranuide has a molecular weight of 163.91 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)-trifluoroboranuide is sourced from PubChem (CID 25212880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).