CID 89121949

C12H15BF3N3O2 — CID 89121949

IUPAC—
SMILES[B]c1c(C(F)(F)F)nc2n1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H15BF3N3O2/c1-11(2,3)21-10(20)18-4-5-19-7(6-18)17-8(9(19)13)12(14,15)16/h4-6H2,1-3H3
InChIKeyOBXUEFSNHXXTBP-UHFFFAOYSA-N
MW301.08 g/mol
LogP1.45
Rot. Bonds

About CID 89121949

CID 89121949 (PubChem CID 89121949) has the molecular formula C12H15BF3N3O2 and a molecular weight of 301.08 g/mol.

Molecular Properties

Compound NameCID 89121949
PubChem CID89121949
Molecular FormulaC12H15BF3N3O2
Molecular Weight301.08 g/mol
Exact Mass301.12
IUPAC Name—
SMILES[B]c1c(C(F)(F)F)nc2n1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H15BF3N3O2/c1-11(2,3)21-10(20)18-4-5-19-7(6-18)17-8(9(19)13)12(14,15)16/h4-6H2,1-3H3
InChIKeyOBXUEFSNHXXTBP-UHFFFAOYSA-N
XLogP1.45
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.08
LogP ≤ 51.45
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 CID 89121949?
The IUPAC name of CID 89121949 (CID 89121949) is not available.
What is the SMILES notation for CID 89121949?
The canonical SMILES for CID 89121949 is [B]c1c(C(F)(F)F)nc2n1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of CID 89121949?
The InChIKey is OBXUEFSNHXXTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BF3N3O2/c1-11(2,3)21-10(20)18-4-5-19-7(6-18)17-8(9(19)13)12(14,15)16/h4-6H2,1-3H3.
What are the key properties of CID 89121949?
CID 89121949 has a molecular weight of 301.08 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89121949 is sourced from PubChem (CID 89121949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).