CID 89180300

C17H15BF2N2O — CID 89180300

IUPAC—
SMILES[B]c1cccc(C2(c3ccc(OC(F)F)cc3)CCC(N)=N2)c1
InChIInChI=1S/C17H15BF2N2O/c18-13-3-1-2-12(10-13)17(9-8-15(21)22-17)11-4-6-14(7-5-11)23-16(19)20/h1-7,10,16H,8-9H2,(H2,21,22)
InChIKeyFFOJHOGWBIMQFR-UHFFFAOYSA-N
MW312.13 g/mol
LogP2.48
Rot. Bonds4

About CID 89180300

CID 89180300 (PubChem CID 89180300) has the molecular formula C17H15BF2N2O and a molecular weight of 312.13 g/mol.

Molecular Properties

Compound NameCID 89180300
PubChem CID89180300
Molecular FormulaC17H15BF2N2O
Molecular Weight312.13 g/mol
Exact Mass312.12
IUPAC Name—
SMILES[B]c1cccc(C2(c3ccc(OC(F)F)cc3)CCC(N)=N2)c1
InChIInChI=1S/C17H15BF2N2O/c18-13-3-1-2-12(10-13)17(9-8-15(21)22-17)11-4-6-14(7-5-11)23-16(19)20/h1-7,10,16H,8-9H2,(H2,21,22)
InChIKeyFFOJHOGWBIMQFR-UHFFFAOYSA-N
XLogP2.48
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 52.48
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 89180300?
The IUPAC name of CID 89180300 (CID 89180300) is not available.
What is the SMILES notation for CID 89180300?
The canonical SMILES for CID 89180300 is [B]c1cccc(C2(c3ccc(OC(F)F)cc3)CCC(N)=N2)c1.
What is the InChIKey of CID 89180300?
The InChIKey is FFOJHOGWBIMQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BF2N2O/c18-13-3-1-2-12(10-13)17(9-8-15(21)22-17)11-4-6-14(7-5-11)23-16(19)20/h1-7,10,16H,8-9H2,(H2,21,22).
What are the key properties of CID 89180300?
CID 89180300 has a molecular weight of 312.13 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89180300 is sourced from PubChem (CID 89180300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).