CID 123862117

C14H16BFN4O — CID 123862117

IUPAC—
SMILES[B]c1cc2c(NC3CCCC3(C)F)c(C(N)=O)cnn2c1
InChIInChI=1S/C14H16BFN4O/c1-14(16)4-2-3-11(14)19-12-9(13(17)21)6-18-20-7-8(15)5-10(12)20/h5-7,11,19H,2-4H2,1H3,(H2,17,21)
InChIKeyNJPBFGBHBVFBKQ-UHFFFAOYSA-N
MW286.12 g/mol
LogP0.92
Rot. Bonds3

About CID 123862117

CID 123862117 (PubChem CID 123862117) has the molecular formula C14H16BFN4O and a molecular weight of 286.12 g/mol.

Molecular Properties

Compound NameCID 123862117
PubChem CID123862117
Molecular FormulaC14H16BFN4O
Molecular Weight286.12 g/mol
Exact Mass286.14
IUPAC Name—
SMILES[B]c1cc2c(NC3CCCC3(C)F)c(C(N)=O)cnn2c1
InChIInChI=1S/C14H16BFN4O/c1-14(16)4-2-3-11(14)19-12-9(13(17)21)6-18-20-7-8(15)5-10(12)20/h5-7,11,19H,2-4H2,1H3,(H2,17,21)
InChIKeyNJPBFGBHBVFBKQ-UHFFFAOYSA-N
XLogP0.92
TPSA72.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 50.92
H-Bond Donors ≤ 52
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 123862117?
The IUPAC name of CID 123862117 (CID 123862117) is not available.
What is the SMILES notation for CID 123862117?
The canonical SMILES for CID 123862117 is [B]c1cc2c(NC3CCCC3(C)F)c(C(N)=O)cnn2c1.
What is the InChIKey of CID 123862117?
The InChIKey is NJPBFGBHBVFBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BFN4O/c1-14(16)4-2-3-11(14)19-12-9(13(17)21)6-18-20-7-8(15)5-10(12)20/h5-7,11,19H,2-4H2,1H3,(H2,17,21).
What are the key properties of CID 123862117?
CID 123862117 has a molecular weight of 286.12 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123862117 is sourced from PubChem (CID 123862117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).