CID 88928275

C16H15BF3N3O3 — CID 88928275

IUPAC—
SMILES[B]c1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)OC)C2
InChIInChI=1S/C16H15BF3N3O3/c1-26-13(24)4-9-2-8-3-12(17)14-10(5-21-22-14)11(8)6-23(15(9)25)7-16(18,19)20/h3,5,9H,2,4,6-7H2,1H3,(H,21,22)/t9-/m0/s1
InChIKeyJUVGCRCVVPATHA-VIFPVBQESA-N
MW365.12 g/mol
LogP0.98
Rot. Bonds3

About CID 88928275

CID 88928275 (PubChem CID 88928275) has the molecular formula C16H15BF3N3O3 and a molecular weight of 365.12 g/mol.

Molecular Properties

Compound NameCID 88928275
PubChem CID88928275
Molecular FormulaC16H15BF3N3O3
Molecular Weight365.12 g/mol
Exact Mass365.12
IUPAC Name—
SMILES[B]c1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)OC)C2
InChIInChI=1S/C16H15BF3N3O3/c1-26-13(24)4-9-2-8-3-12(17)14-10(5-21-22-14)11(8)6-23(15(9)25)7-16(18,19)20/h3,5,9H,2,4,6-7H2,1H3,(H,21,22)/t9-/m0/s1
InChIKeyJUVGCRCVVPATHA-VIFPVBQESA-N
XLogP0.98
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.12
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 88928275?
The IUPAC name of CID 88928275 (CID 88928275) is not available.
What is the SMILES notation for CID 88928275?
The canonical SMILES for CID 88928275 is [B]c1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)OC)C2.
What is the InChIKey of CID 88928275?
The InChIKey is JUVGCRCVVPATHA-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15BF3N3O3/c1-26-13(24)4-9-2-8-3-12(17)14-10(5-21-22-14)11(8)6-23(15(9)25)7-16(18,19)20/h3,5,9H,2,4,6-7H2,1H3,(H,21,22)/t9-/m0/s1.
What are the key properties of CID 88928275?
CID 88928275 has a molecular weight of 365.12 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88928275 is sourced from PubChem (CID 88928275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).