CID 123454188

C14H13BFNO — CID 123454188

IUPAC—
SMILES[B]c1ccc(OCCc2ccc(N)cc2)cc1F
InChIInChI=1S/C14H13BFNO/c15-13-6-5-12(9-14(13)16)18-8-7-10-1-3-11(17)4-2-10/h1-6,9H,7-8,17H2
InChIKeyZETAZTZGEQOMNX-UHFFFAOYSA-N
MW241.07 g/mol
LogP1.82
Rot. Bonds4

About CID 123454188

CID 123454188 (PubChem CID 123454188) has the molecular formula C14H13BFNO and a molecular weight of 241.07 g/mol.

Molecular Properties

Compound NameCID 123454188
PubChem CID123454188
Molecular FormulaC14H13BFNO
Molecular Weight241.07 g/mol
Exact Mass241.11
IUPAC Name—
SMILES[B]c1ccc(OCCc2ccc(N)cc2)cc1F
InChIInChI=1S/C14H13BFNO/c15-13-6-5-12(9-14(13)16)18-8-7-10-1-3-11(17)4-2-10/h1-6,9H,7-8,17H2
InChIKeyZETAZTZGEQOMNX-UHFFFAOYSA-N
XLogP1.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.07
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123454188?
The IUPAC name of CID 123454188 (CID 123454188) is not available.
What is the SMILES notation for CID 123454188?
The canonical SMILES for CID 123454188 is [B]c1ccc(OCCc2ccc(N)cc2)cc1F.
What is the InChIKey of CID 123454188?
The InChIKey is ZETAZTZGEQOMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BFNO/c15-13-6-5-12(9-14(13)16)18-8-7-10-1-3-11(17)4-2-10/h1-6,9H,7-8,17H2.
What are the key properties of CID 123454188?
CID 123454188 has a molecular weight of 241.07 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123454188 is sourced from PubChem (CID 123454188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).