CID 169149646

C11H14BF2NO3S — CID 169149646

IUPAC—
SMILES[B]C(N)(O)Cc1cc(OC)c(OC)c(SC(F)F)c1
InChIInChI=1S/C11H14BF2NO3S/c1-17-7-3-6(5-11(12,15)16)4-8(9(7)18-2)19-10(13)14/h3-4,10,16H,5,15H2,1-2H3
InChIKeyMNCZUARIGJBSAE-UHFFFAOYSA-N
MW289.11 g/mol
LogP1.33
Rot. Bonds6

About CID 169149646

CID 169149646 (PubChem CID 169149646) has the molecular formula C11H14BF2NO3S and a molecular weight of 289.11 g/mol.

Molecular Properties

Compound NameCID 169149646
PubChem CID169149646
Molecular FormulaC11H14BF2NO3S
Molecular Weight289.11 g/mol
Exact Mass289.08
IUPAC Name—
SMILES[B]C(N)(O)Cc1cc(OC)c(OC)c(SC(F)F)c1
InChIInChI=1S/C11H14BF2NO3S/c1-17-7-3-6(5-11(12,15)16)4-8(9(7)18-2)19-10(13)14/h3-4,10,16H,5,15H2,1-2H3
InChIKeyMNCZUARIGJBSAE-UHFFFAOYSA-N
XLogP1.33
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.11
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 169149646?
The IUPAC name of CID 169149646 (CID 169149646) is not available.
What is the SMILES notation for CID 169149646?
The canonical SMILES for CID 169149646 is [B]C(N)(O)Cc1cc(OC)c(OC)c(SC(F)F)c1.
What is the InChIKey of CID 169149646?
The InChIKey is MNCZUARIGJBSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BF2NO3S/c1-17-7-3-6(5-11(12,15)16)4-8(9(7)18-2)19-10(13)14/h3-4,10,16H,5,15H2,1-2H3.
What are the key properties of CID 169149646?
CID 169149646 has a molecular weight of 289.11 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169149646 is sourced from PubChem (CID 169149646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).