CID 59059654

C14H8BF5N2O3 — CID 59059654

IUPAC—
SMILES[B]C(=O)n1cnc(CC(C)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C14H8BF5N2O3/c1-5(2-6-3-22(4-21-6)14(15)24)13(23)25-12-10(19)8(17)7(16)9(18)11(12)20/h3-5H,2H2,1H3
InChIKeyWGTIQIPJHOBUDH-UHFFFAOYSA-N
MW358.03 g/mol
LogP2.50
Rot. Bonds4

About CID 59059654

CID 59059654 (PubChem CID 59059654) has the molecular formula C14H8BF5N2O3 and a molecular weight of 358.03 g/mol.

Molecular Properties

Compound NameCID 59059654
PubChem CID59059654
Molecular FormulaC14H8BF5N2O3
Molecular Weight358.03 g/mol
Exact Mass358.05
IUPAC Name—
SMILES[B]C(=O)n1cnc(CC(C)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C14H8BF5N2O3/c1-5(2-6-3-22(4-21-6)14(15)24)13(23)25-12-10(19)8(17)7(16)9(18)11(12)20/h3-5H,2H2,1H3
InChIKeyWGTIQIPJHOBUDH-UHFFFAOYSA-N
XLogP2.50
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.03
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59059654?
The IUPAC name of CID 59059654 (CID 59059654) is not available.
What is the SMILES notation for CID 59059654?
The canonical SMILES for CID 59059654 is [B]C(=O)n1cnc(CC(C)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of CID 59059654?
The InChIKey is WGTIQIPJHOBUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BF5N2O3/c1-5(2-6-3-22(4-21-6)14(15)24)13(23)25-12-10(19)8(17)7(16)9(18)11(12)20/h3-5H,2H2,1H3.
What are the key properties of CID 59059654?
CID 59059654 has a molecular weight of 358.03 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59059654 is sourced from PubChem (CID 59059654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).