CID 89191785

C21H19BFNO2 — CID 89191785

IUPAC—
SMILES[B]c1cc(C=O)c(OCCCC)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C21H19BFNO2/c1-2-3-8-26-21-16(13-25)11-19(22)18-10-15(12-24-20(18)21)9-14-4-6-17(23)7-5-14/h4-7,10-13H,2-3,8-9H2,1H3
InChIKeyREKAPRPPUBEQAC-UHFFFAOYSA-N
MW347.20 g/mol
LogP3.75
Rot. Bonds7

About CID 89191785

CID 89191785 (PubChem CID 89191785) has the molecular formula C21H19BFNO2 and a molecular weight of 347.20 g/mol.

Molecular Properties

Compound NameCID 89191785
PubChem CID89191785
Molecular FormulaC21H19BFNO2
Molecular Weight347.20 g/mol
Exact Mass347.15
IUPAC Name—
SMILES[B]c1cc(C=O)c(OCCCC)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C21H19BFNO2/c1-2-3-8-26-21-16(13-25)11-19(22)18-10-15(12-24-20(18)21)9-14-4-6-17(23)7-5-14/h4-7,10-13H,2-3,8-9H2,1H3
InChIKeyREKAPRPPUBEQAC-UHFFFAOYSA-N
XLogP3.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 89191785?
The IUPAC name of CID 89191785 (CID 89191785) is not available.
What is the SMILES notation for CID 89191785?
The canonical SMILES for CID 89191785 is [B]c1cc(C=O)c(OCCCC)c2ncc(Cc3ccc(F)cc3)cc12.
What is the InChIKey of CID 89191785?
The InChIKey is REKAPRPPUBEQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BFNO2/c1-2-3-8-26-21-16(13-25)11-19(22)18-10-15(12-24-20(18)21)9-14-4-6-17(23)7-5-14/h4-7,10-13H,2-3,8-9H2,1H3.
What are the key properties of CID 89191785?
CID 89191785 has a molecular weight of 347.20 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89191785 is sourced from PubChem (CID 89191785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).