CID 18338508

C5H4BF3N2 — CID 18338508

IUPAC—
SMILES[B]n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C5H4BF3N2/c1-3-2-4(5(7,8)9)10-11(3)6/h2H,1H3
InChIKeyLMZJBUXERKPCQE-UHFFFAOYSA-N
MW159.91 g/mol
LogP1.14
Rot. Bonds

About CID 18338508

CID 18338508 (PubChem CID 18338508) has the molecular formula C5H4BF3N2 and a molecular weight of 159.91 g/mol.

Molecular Properties

Compound NameCID 18338508
PubChem CID18338508
Molecular FormulaC5H4BF3N2
Molecular Weight159.91 g/mol
Exact Mass160.04
IUPAC Name—
SMILES[B]n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C5H4BF3N2/c1-3-2-4(5(7,8)9)10-11(3)6/h2H,1H3
InChIKeyLMZJBUXERKPCQE-UHFFFAOYSA-N
XLogP1.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.91
LogP ≤ 51.14
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 CID 18338508?
The IUPAC name of CID 18338508 (CID 18338508) is not available.
What is the SMILES notation for CID 18338508?
The canonical SMILES for CID 18338508 is [B]n1nc(C(F)(F)F)cc1C.
What is the InChIKey of CID 18338508?
The InChIKey is LMZJBUXERKPCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BF3N2/c1-3-2-4(5(7,8)9)10-11(3)6/h2H,1H3.
What are the key properties of CID 18338508?
CID 18338508 has a molecular weight of 159.91 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18338508 is sourced from PubChem (CID 18338508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).