CID 89233553

C17H20BFN2O2S — CID 89233553

IUPAC—
SMILES[B]c1sc2cc(F)ccc2c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H20BFN2O2S/c1-17(2,3)23-16(22)21-8-6-20(7-9-21)14-12-5-4-11(19)10-13(12)24-15(14)18/h4-5,10H,6-9H2,1-3H3
InChIKeyNAHQHDVVIQBXMA-UHFFFAOYSA-N
MW346.24 g/mol
LogP2.89
Rot. Bonds1

About CID 89233553

CID 89233553 (PubChem CID 89233553) has the molecular formula C17H20BFN2O2S and a molecular weight of 346.24 g/mol.

Molecular Properties

Compound NameCID 89233553
PubChem CID89233553
Molecular FormulaC17H20BFN2O2S
Molecular Weight346.24 g/mol
Exact Mass346.13
IUPAC Name—
SMILES[B]c1sc2cc(F)ccc2c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H20BFN2O2S/c1-17(2,3)23-16(22)21-8-6-20(7-9-21)14-12-5-4-11(19)10-13(12)24-15(14)18/h4-5,10H,6-9H2,1-3H3
InChIKeyNAHQHDVVIQBXMA-UHFFFAOYSA-N
XLogP2.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 52.89
H-Bond Donors ≤ 50
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 89233553?
The IUPAC name of CID 89233553 (CID 89233553) is not available.
What is the SMILES notation for CID 89233553?
The canonical SMILES for CID 89233553 is [B]c1sc2cc(F)ccc2c1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of CID 89233553?
The InChIKey is NAHQHDVVIQBXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BFN2O2S/c1-17(2,3)23-16(22)21-8-6-20(7-9-21)14-12-5-4-11(19)10-13(12)24-15(14)18/h4-5,10H,6-9H2,1-3H3.
What are the key properties of CID 89233553?
CID 89233553 has a molecular weight of 346.24 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89233553 is sourced from PubChem (CID 89233553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).