CID 59734749

C16H18BF2NO2 — CID 59734749

IUPAC—
SMILES[B]C(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H](CC=C)OC1(C)C
InChIInChI=1S/C16H18BF2NO2/c1-4-5-14-13(20(15(17)21)16(2,3)22-14)8-10-6-11(18)9-12(19)7-10/h4,6-7,9,13-14H,1,5,8H2,2-3H3/t13-,14+/m0/s1
InChIKeyUOARKJBJRFYONI-UONOGXRCSA-N
MW305.13 g/mol
LogP3.18
Rot. Bonds4

About CID 59734749

CID 59734749 (PubChem CID 59734749) has the molecular formula C16H18BF2NO2 and a molecular weight of 305.13 g/mol.

Molecular Properties

Compound NameCID 59734749
PubChem CID59734749
Molecular FormulaC16H18BF2NO2
Molecular Weight305.13 g/mol
Exact Mass305.14
IUPAC Name—
SMILES[B]C(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H](CC=C)OC1(C)C
InChIInChI=1S/C16H18BF2NO2/c1-4-5-14-13(20(15(17)21)16(2,3)22-14)8-10-6-11(18)9-12(19)7-10/h4,6-7,9,13-14H,1,5,8H2,2-3H3/t13-,14+/m0/s1
InChIKeyUOARKJBJRFYONI-UONOGXRCSA-N
XLogP3.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59734749?
The IUPAC name of CID 59734749 (CID 59734749) is not available.
What is the SMILES notation for CID 59734749?
The canonical SMILES for CID 59734749 is [B]C(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H](CC=C)OC1(C)C.
What is the InChIKey of CID 59734749?
The InChIKey is UOARKJBJRFYONI-UONOGXRCSA-N. The full InChI is InChI=1S/C16H18BF2NO2/c1-4-5-14-13(20(15(17)21)16(2,3)22-14)8-10-6-11(18)9-12(19)7-10/h4,6-7,9,13-14H,1,5,8H2,2-3H3/t13-,14+/m0/s1.
What are the key properties of CID 59734749?
CID 59734749 has a molecular weight of 305.13 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59734749 is sourced from PubChem (CID 59734749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).