CID 89240854

C14H12BF3N4O — CID 89240854

IUPAC—
SMILES[B]c1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C14H12BF3N4O/c15-11-7-20-13-12(19-4-1-5-23)21-9-6-8(14(16,17)18)2-3-10(9)22(11)13/h2-3,6-7,23H,1,4-5H2,(H,19,21)
InChIKeyISIGRYRDNNNVHV-UHFFFAOYSA-N
MW320.08 g/mol
LogP1.49
Rot. Bonds4

About CID 89240854

CID 89240854 (PubChem CID 89240854) has the molecular formula C14H12BF3N4O and a molecular weight of 320.08 g/mol.

Molecular Properties

Compound NameCID 89240854
PubChem CID89240854
Molecular FormulaC14H12BF3N4O
Molecular Weight320.08 g/mol
Exact Mass320.11
IUPAC Name—
SMILES[B]c1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C14H12BF3N4O/c15-11-7-20-13-12(19-4-1-5-23)21-9-6-8(14(16,17)18)2-3-10(9)22(11)13/h2-3,6-7,23H,1,4-5H2,(H,19,21)
InChIKeyISIGRYRDNNNVHV-UHFFFAOYSA-N
XLogP1.49
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.08
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89240854?
The IUPAC name of CID 89240854 (CID 89240854) is not available.
What is the SMILES notation for CID 89240854?
The canonical SMILES for CID 89240854 is [B]c1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.
What is the InChIKey of CID 89240854?
The InChIKey is ISIGRYRDNNNVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BF3N4O/c15-11-7-20-13-12(19-4-1-5-23)21-9-6-8(14(16,17)18)2-3-10(9)22(11)13/h2-3,6-7,23H,1,4-5H2,(H,19,21).
What are the key properties of CID 89240854?
CID 89240854 has a molecular weight of 320.08 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89240854 is sourced from PubChem (CID 89240854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).