CID 175616341

C21H20B3F2NO3 — CID 175616341

IUPAC—
SMILES[B]C1([B])c2c(F)cccc2C(=O)N1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C21H20B3F2NO3/c1-19(2)20(3,4)30-24(29-19)13-9-8-12(16(26)10-13)11-27-18(28)14-6-5-7-15(25)17(14)21(27,22)23/h5-10H,11H2,1-4H3
InChIKeyZOPRSUSLZDFYMW-UHFFFAOYSA-N
MW404.83 g/mol
LogP2.37
Rot. Bonds3

About CID 175616341

CID 175616341 (PubChem CID 175616341) has the molecular formula C21H20B3F2NO3 and a molecular weight of 404.83 g/mol.

Molecular Properties

Compound NameCID 175616341
PubChem CID175616341
Molecular FormulaC21H20B3F2NO3
Molecular Weight404.83 g/mol
Exact Mass405.17
IUPAC Name—
SMILES[B]C1([B])c2c(F)cccc2C(=O)N1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C21H20B3F2NO3/c1-19(2)20(3,4)30-24(29-19)13-9-8-12(16(26)10-13)11-27-18(28)14-6-5-7-15(25)17(14)21(27,22)23/h5-10H,11H2,1-4H3
InChIKeyZOPRSUSLZDFYMW-UHFFFAOYSA-N
XLogP2.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 175616341?
The IUPAC name of CID 175616341 (CID 175616341) is not available.
What is the SMILES notation for CID 175616341?
The canonical SMILES for CID 175616341 is [B]C1([B])c2c(F)cccc2C(=O)N1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of CID 175616341?
The InChIKey is ZOPRSUSLZDFYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20B3F2NO3/c1-19(2)20(3,4)30-24(29-19)13-9-8-12(16(26)10-13)11-27-18(28)14-6-5-7-15(25)17(14)21(27,22)23/h5-10H,11H2,1-4H3.
What are the key properties of CID 175616341?
CID 175616341 has a molecular weight of 404.83 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175616341 is sourced from PubChem (CID 175616341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).