CID 59734777

C14H16BF2NO3 — CID 59734777

IUPAC—
SMILES[B]C(=O)N[C@@H](CC1=CC(=CC(=C1)F)F)[C@H]2COC(O2)(C)C
InChIInChI=1S/C14H16BF2NO3/c1-14(2)20-7-12(21-14)11(18-13(15)19)5-8-3-9(16)6-10(17)4-8/h3-4,6,11-12H,5,7H2,1-2H3,(H,18,19)/t11-,12+/m0/s1
InChIKeyLFISJMVHBGQLJK-NWDGAFQWSA-N
MW295.09 g/mol
LogP—
Rot. Bonds4

About CID 59734777

CID 59734777 (PubChem CID 59734777) has the molecular formula C14H16BF2NO3 and a molecular weight of 295.09 g/mol.

Molecular Properties

Compound NameCID 59734777
PubChem CID59734777
Molecular FormulaC14H16BF2NO3
Molecular Weight295.09 g/mol
Exact Mass295.12
IUPAC Name—
SMILES[B]C(=O)N[C@@H](CC1=CC(=CC(=C1)F)F)[C@H]2COC(O2)(C)C
InChIInChI=1S/C14H16BF2NO3/c1-14(2)20-7-12(21-14)11(18-13(15)19)5-8-3-9(16)6-10(17)4-8/h3-4,6,11-12H,5,7H2,1-2H3,(H,18,19)/t11-,12+/m0/s1
InChIKeyLFISJMVHBGQLJK-NWDGAFQWSA-N
XLogP—
TPSA47.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity373

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 59734777 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 59734777?
The IUPAC name of CID 59734777 (CID 59734777) is not available.
What is the SMILES notation for CID 59734777?
The canonical SMILES for CID 59734777 is [B]C(=O)N[C@@H](CC1=CC(=CC(=C1)F)F)[C@H]2COC(O2)(C)C.
What is the InChIKey of CID 59734777?
The InChIKey is LFISJMVHBGQLJK-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H16BF2NO3/c1-14(2)20-7-12(21-14)11(18-13(15)19)5-8-3-9(16)6-10(17)4-8/h3-4,6,11-12H,5,7H2,1-2H3,(H,18,19)/t11-,12+/m0/s1.
What are the key properties of CID 59734777?
CID 59734777 has a molecular weight of 295.09 g/mol, XLogP of not available, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59734777 is sourced from PubChem (CID 59734777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).