CID 162726841

C16H13B3F6N4O3 — CID 162726841

IUPAC—
SMILES[B]C1Oc2nc(c(N)cc2C(F)(F)F)-c2nnc(o2)C(O)(C(F)(F)F)CCCCC1([B])[B]
InChIInChI=1S/C16H13B3F6N4O3/c17-11-14(18,19)4-2-1-3-13(30,16(23,24)25)12-29-28-10(32-12)8-7(26)5-6(15(20,21)22)9(27-8)31-11/h5,11,30H,1-4,26H2
InChIKeyJMSDETAELBEZFB-UHFFFAOYSA-N
MW455.73 g/mol
LogP2.38
Rot. Bonds

About CID 162726841

CID 162726841 (PubChem CID 162726841) has the molecular formula C16H13B3F6N4O3 and a molecular weight of 455.73 g/mol.

Molecular Properties

Compound NameCID 162726841
PubChem CID162726841
Molecular FormulaC16H13B3F6N4O3
Molecular Weight455.73 g/mol
Exact Mass456.12
IUPAC Name—
SMILES[B]C1Oc2nc(c(N)cc2C(F)(F)F)-c2nnc(o2)C(O)(C(F)(F)F)CCCCC1([B])[B]
InChIInChI=1S/C16H13B3F6N4O3/c17-11-14(18,19)4-2-1-3-13(30,16(23,24)25)12-29-28-10(32-12)8-7(26)5-6(15(20,21)22)9(27-8)31-11/h5,11,30H,1-4,26H2
InChIKeyJMSDETAELBEZFB-UHFFFAOYSA-N
XLogP2.38
TPSA107.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.73
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 162726841?
The IUPAC name of CID 162726841 (CID 162726841) is not available.
What is the SMILES notation for CID 162726841?
The canonical SMILES for CID 162726841 is [B]C1Oc2nc(c(N)cc2C(F)(F)F)-c2nnc(o2)C(O)(C(F)(F)F)CCCCC1([B])[B].
What is the InChIKey of CID 162726841?
The InChIKey is JMSDETAELBEZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13B3F6N4O3/c17-11-14(18,19)4-2-1-3-13(30,16(23,24)25)12-29-28-10(32-12)8-7(26)5-6(15(20,21)22)9(27-8)31-11/h5,11,30H,1-4,26H2.
What are the key properties of CID 162726841?
CID 162726841 has a molecular weight of 455.73 g/mol, XLogP of 2.38, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162726841 is sourced from PubChem (CID 162726841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).