CID 123561331

C16H22BF3N4O2 — CID 123561331

IUPAC—
SMILES[B]CCCCC(N)(C(=O)O)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H22BF3N4O2/c17-7-2-1-6-15(21,13(25)26)11-4-9-24(10-5-11)14-22-8-3-12(23-14)16(18,19)20/h3,8,11H,1-2,4-7,9-10,21H2,(H,25,26)
InChIKeyWVBVNPCAAHEHFC-UHFFFAOYSA-N
MW370.18 g/mol
LogP2.25
Rot. Bonds7

About CID 123561331

CID 123561331 (PubChem CID 123561331) has the molecular formula C16H22BF3N4O2 and a molecular weight of 370.18 g/mol.

Molecular Properties

Compound NameCID 123561331
PubChem CID123561331
Molecular FormulaC16H22BF3N4O2
Molecular Weight370.18 g/mol
Exact Mass370.18
IUPAC Name—
SMILES[B]CCCCC(N)(C(=O)O)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H22BF3N4O2/c17-7-2-1-6-15(21,13(25)26)11-4-9-24(10-5-11)14-22-8-3-12(23-14)16(18,19)20/h3,8,11H,1-2,4-7,9-10,21H2,(H,25,26)
InChIKeyWVBVNPCAAHEHFC-UHFFFAOYSA-N
XLogP2.25
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.18
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123561331?
The IUPAC name of CID 123561331 (CID 123561331) is not available.
What is the SMILES notation for CID 123561331?
The canonical SMILES for CID 123561331 is [B]CCCCC(N)(C(=O)O)C1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of CID 123561331?
The InChIKey is WVBVNPCAAHEHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BF3N4O2/c17-7-2-1-6-15(21,13(25)26)11-4-9-24(10-5-11)14-22-8-3-12(23-14)16(18,19)20/h3,8,11H,1-2,4-7,9-10,21H2,(H,25,26).
What are the key properties of CID 123561331?
CID 123561331 has a molecular weight of 370.18 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123561331 is sourced from PubChem (CID 123561331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).