CID 88553464

C7H7BF3N3 — CID 88553464

IUPAC—
SMILES[B]c1nc(C(F)(F)F)n2c1CNCC2
InChIInChI=1S/C7H7BF3N3/c8-5-4-3-12-1-2-14(4)6(13-5)7(9,10)11/h12H,1-3H2
InChIKeyQCMZCNPGDCRVMK-UHFFFAOYSA-N
MW200.96 g/mol
LogP-0.20
Rot. Bonds

About CID 88553464

CID 88553464 (PubChem CID 88553464) has the molecular formula C7H7BF3N3 and a molecular weight of 200.96 g/mol.

Molecular Properties

Compound NameCID 88553464
PubChem CID88553464
Molecular FormulaC7H7BF3N3
Molecular Weight200.96 g/mol
Exact Mass201.07
IUPAC Name—
SMILES[B]c1nc(C(F)(F)F)n2c1CNCC2
InChIInChI=1S/C7H7BF3N3/c8-5-4-3-12-1-2-14(4)6(13-5)7(9,10)11/h12H,1-3H2
InChIKeyQCMZCNPGDCRVMK-UHFFFAOYSA-N
XLogP-0.20
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.96
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
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 CID 88553464?
The IUPAC name of CID 88553464 (CID 88553464) is not available.
What is the SMILES notation for CID 88553464?
The canonical SMILES for CID 88553464 is [B]c1nc(C(F)(F)F)n2c1CNCC2.
What is the InChIKey of CID 88553464?
The InChIKey is QCMZCNPGDCRVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BF3N3/c8-5-4-3-12-1-2-14(4)6(13-5)7(9,10)11/h12H,1-3H2.
What are the key properties of CID 88553464?
CID 88553464 has a molecular weight of 200.96 g/mol, XLogP of -0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88553464 is sourced from PubChem (CID 88553464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).