CID 58621373

C17H11AlF3N4O2 — CID 58621373

IUPAC—
SMILESCC1c2cccc(n2)C(=O)O[Al]n2nc(C(F)(F)F)cc2-c2cccc1n2
InChIInChI=1S/C17H13F3N4O2.Al/c1-9(11-5-3-7-13(22-11)16(25)26)10-4-2-6-12(21-10)14-8-15(24-23-14)17(18,19)20;/h2-9H,1H3,(H2,21,23,24,25,26);/q;+2/p-2
InChIKeyMDYGQFBVNDAADY-UHFFFAOYSA-L
MW387.28 g/mol
LogP3.06
Rot. Bonds

About CID 58621373

CID 58621373 (PubChem CID 58621373) has the molecular formula C17H11AlF3N4O2 and a molecular weight of 387.28 g/mol.

Molecular Properties

Compound NameCID 58621373
PubChem CID58621373
Molecular FormulaC17H11AlF3N4O2
Molecular Weight387.28 g/mol
Exact Mass387.06
IUPAC Name—
SMILESCC1c2cccc(n2)C(=O)O[Al]n2nc(C(F)(F)F)cc2-c2cccc1n2
InChIInChI=1S/C17H13F3N4O2.Al/c1-9(11-5-3-7-13(22-11)16(25)26)10-4-2-6-12(21-10)14-8-15(24-23-14)17(18,19)20;/h2-9H,1H3,(H2,21,23,24,25,26);/q;+2/p-2
InChIKeyMDYGQFBVNDAADY-UHFFFAOYSA-L
XLogP3.06
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 58621373?
The IUPAC name of CID 58621373 (CID 58621373) is not available.
What is the SMILES notation for CID 58621373?
The canonical SMILES for CID 58621373 is CC1c2cccc(n2)C(=O)O[Al]n2nc(C(F)(F)F)cc2-c2cccc1n2.
What is the InChIKey of CID 58621373?
The InChIKey is MDYGQFBVNDAADY-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H13F3N4O2.Al/c1-9(11-5-3-7-13(22-11)16(25)26)10-4-2-6-12(21-10)14-8-15(24-23-14)17(18,19)20;/h2-9H,1H3,(H2,21,23,24,25,26);/q;+2/p-2.
What are the key properties of CID 58621373?
CID 58621373 has a molecular weight of 387.28 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58621373 is sourced from PubChem (CID 58621373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).