CID 89298820

C21H23BF4N2O — CID 89298820

IUPAC—
SMILES[B]c1cc(C(F)(F)F)cc(C(C)OCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIInChI=1S/C21H23BF4N2O/c1-14(18-11-16(21(24,25)26)12-19(22)27-18)29-13-20(7-9-28(2)10-8-20)15-3-5-17(23)6-4-15/h3-6,11-12,14H,7-10,13H2,1-2H3
InChIKeyAFTRPDSJCPQJPM-UHFFFAOYSA-N
MW406.23 g/mol
LogP3.77
Rot. Bonds5

About CID 89298820

CID 89298820 (PubChem CID 89298820) has the molecular formula C21H23BF4N2O and a molecular weight of 406.23 g/mol.

Molecular Properties

Compound NameCID 89298820
PubChem CID89298820
Molecular FormulaC21H23BF4N2O
Molecular Weight406.23 g/mol
Exact Mass406.18
IUPAC Name—
SMILES[B]c1cc(C(F)(F)F)cc(C(C)OCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIInChI=1S/C21H23BF4N2O/c1-14(18-11-16(21(24,25)26)12-19(22)27-18)29-13-20(7-9-28(2)10-8-20)15-3-5-17(23)6-4-15/h3-6,11-12,14H,7-10,13H2,1-2H3
InChIKeyAFTRPDSJCPQJPM-UHFFFAOYSA-N
XLogP3.77
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.77
H-Bond Donors ≤ 50
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 89298820?
The IUPAC name of CID 89298820 (CID 89298820) is not available.
What is the SMILES notation for CID 89298820?
The canonical SMILES for CID 89298820 is [B]c1cc(C(F)(F)F)cc(C(C)OCC2(c3ccc(F)cc3)CCN(C)CC2)n1.
What is the InChIKey of CID 89298820?
The InChIKey is AFTRPDSJCPQJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BF4N2O/c1-14(18-11-16(21(24,25)26)12-19(22)27-18)29-13-20(7-9-28(2)10-8-20)15-3-5-17(23)6-4-15/h3-6,11-12,14H,7-10,13H2,1-2H3.
What are the key properties of CID 89298820?
CID 89298820 has a molecular weight of 406.23 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89298820 is sourced from PubChem (CID 89298820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).