CID 89065399

C13H16BFN2O3S — CID 89065399

IUPAC—
SMILES[B]c1ccc(S(=O)(=O)N2CCC3(CC2)NCCO3)c(F)c1
InChIInChI=1S/C13H16BFN2O3S/c14-10-1-2-12(11(15)9-10)21(18,19)17-6-3-13(4-7-17)16-5-8-20-13/h1-2,9,16H,3-8H2
InChIKeyXNNMTMVIDWBPEV-UHFFFAOYSA-N
MW310.16 g/mol
LogP-0.28
Rot. Bonds2

About CID 89065399

CID 89065399 (PubChem CID 89065399) has the molecular formula C13H16BFN2O3S and a molecular weight of 310.16 g/mol.

Molecular Properties

Compound NameCID 89065399
PubChem CID89065399
Molecular FormulaC13H16BFN2O3S
Molecular Weight310.16 g/mol
Exact Mass310.10
IUPAC Name—
SMILES[B]c1ccc(S(=O)(=O)N2CCC3(CC2)NCCO3)c(F)c1
InChIInChI=1S/C13H16BFN2O3S/c14-10-1-2-12(11(15)9-10)21(18,19)17-6-3-13(4-7-17)16-5-8-20-13/h1-2,9,16H,3-8H2
InChIKeyXNNMTMVIDWBPEV-UHFFFAOYSA-N
XLogP-0.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 89065399?
The IUPAC name of CID 89065399 (CID 89065399) is not available.
What is the SMILES notation for CID 89065399?
The canonical SMILES for CID 89065399 is [B]c1ccc(S(=O)(=O)N2CCC3(CC2)NCCO3)c(F)c1.
What is the InChIKey of CID 89065399?
The InChIKey is XNNMTMVIDWBPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BFN2O3S/c14-10-1-2-12(11(15)9-10)21(18,19)17-6-3-13(4-7-17)16-5-8-20-13/h1-2,9,16H,3-8H2.
What are the key properties of CID 89065399?
CID 89065399 has a molecular weight of 310.16 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89065399 is sourced from PubChem (CID 89065399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).