CID 89167725

C21H22BFN2O — CID 89167725

IUPAC—
SMILES[B]c1cc(CCc2c(F)cccc2/C(C)=N/CCNC)c2occc2c1
InChIInChI=1S/C21H22BFN2O/c1-14(25-10-9-24-2)18-4-3-5-20(23)19(18)7-6-15-12-17(22)13-16-8-11-26-21(15)16/h3-5,8,11-13,24H,6-7,9-10H2,1-2H3/b25-14+
InChIKeyGEVDGODGSJLYLL-AFUMVMLFSA-N
MW348.23 g/mol
LogP3.18
Rot. Bonds7

About CID 89167725

CID 89167725 (PubChem CID 89167725) has the molecular formula C21H22BFN2O and a molecular weight of 348.23 g/mol.

Molecular Properties

Compound NameCID 89167725
PubChem CID89167725
Molecular FormulaC21H22BFN2O
Molecular Weight348.23 g/mol
Exact Mass348.18
IUPAC Name—
SMILES[B]c1cc(CCc2c(F)cccc2/C(C)=N/CCNC)c2occc2c1
InChIInChI=1S/C21H22BFN2O/c1-14(25-10-9-24-2)18-4-3-5-20(23)19(18)7-6-15-12-17(22)13-16-8-11-26-21(15)16/h3-5,8,11-13,24H,6-7,9-10H2,1-2H3/b25-14+
InChIKeyGEVDGODGSJLYLL-AFUMVMLFSA-N
XLogP3.18
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89167725?
The IUPAC name of CID 89167725 (CID 89167725) is not available.
What is the SMILES notation for CID 89167725?
The canonical SMILES for CID 89167725 is [B]c1cc(CCc2c(F)cccc2/C(C)=N/CCNC)c2occc2c1.
What is the InChIKey of CID 89167725?
The InChIKey is GEVDGODGSJLYLL-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H22BFN2O/c1-14(25-10-9-24-2)18-4-3-5-20(23)19(18)7-6-15-12-17(22)13-16-8-11-26-21(15)16/h3-5,8,11-13,24H,6-7,9-10H2,1-2H3/b25-14+.
What are the key properties of CID 89167725?
CID 89167725 has a molecular weight of 348.23 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89167725 is sourced from PubChem (CID 89167725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).