2-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-azaborinane-4-carbonitrile

C9H7BF3N3OS — CID 176993532

IUPAC2-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-azaborinane-4-carbonitrile
SMILESN#CB1CCN(c2nc(C(F)(F)F)cs2)C(=O)C1
InChIInChI=1S/C9H7BF3N3OS/c11-9(12,13)6-4-18-8(15-6)16-2-1-10(5-14)3-7(16)17/h4H,1-3H2
InChIKeyCVSZJVGHNGYKBV-UHFFFAOYSA-N
MW273.05 g/mol
LogP2.07
Rot. Bonds1

About 2-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-azaborinane-4-carbonitrile

2-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-azaborinane-4-carbonitrile (PubChem CID 176993532) has the molecular formula C9H7BF3N3OS and a molecular weight of 273.05 g/mol. Its IUPAC name is 2-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-azaborinane-4-carbonitrile.

Molecular Properties

Compound Name2-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-azaborinane-4-carbonitrile
PubChem CID176993532
Molecular FormulaC9H7BF3N3OS
Molecular Weight273.05 g/mol
Exact Mass273.04
IUPAC Name2-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-azaborinane-4-carbonitrile
SMILESN#CB1CCN(c2nc(C(F)(F)F)cs2)C(=O)C1
InChIInChI=1S/C9H7BF3N3OS/c11-9(12,13)6-4-18-8(15-6)16-2-1-10(5-14)3-7(16)17/h4H,1-3H2
InChIKeyCVSZJVGHNGYKBV-UHFFFAOYSA-N
XLogP2.07
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.05
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-azaborinane-4-carbonitrile?
The IUPAC name of 2-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-azaborinane-4-carbonitrile (CID 176993532) is 2-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-azaborinane-4-carbonitrile.
What is the SMILES notation for 2-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-azaborinane-4-carbonitrile?
The canonical SMILES for 2-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-azaborinane-4-carbonitrile is N#CB1CCN(c2nc(C(F)(F)F)cs2)C(=O)C1.
What is the InChIKey of 2-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-azaborinane-4-carbonitrile?
The InChIKey is CVSZJVGHNGYKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BF3N3OS/c11-9(12,13)6-4-18-8(15-6)16-2-1-10(5-14)3-7(16)17/h4H,1-3H2.
What are the key properties of 2-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-azaborinane-4-carbonitrile?
2-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-azaborinane-4-carbonitrile has a molecular weight of 273.05 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-azaborinane-4-carbonitrile is sourced from PubChem (CID 176993532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).