CID 166076461

C22H15B2F3N4O — CID 166076461

IUPAC—
SMILES[B]C12B(F)c3cc(-c4cc(F)c(N)c(/C=N/C)c4)cc(F)c3CN1C(=O)c1cccnc12
InChIInChI=1S/C22H15B2F3N4O/c1-29-9-13-5-11(8-18(26)19(13)28)12-6-16-15(17(25)7-12)10-31-21(32)14-3-2-4-30-20(14)22(31,23)24(16)27/h2-9H,10,28H2,1H3/b29-9+
InChIKeyUTNXBXIHRDRFKL-GESPGMLMSA-N
MW430.01 g/mol
LogP2.36
Rot. Bonds2

About CID 166076461

CID 166076461 (PubChem CID 166076461) has the molecular formula C22H15B2F3N4O and a molecular weight of 430.01 g/mol.

Molecular Properties

Compound NameCID 166076461
PubChem CID166076461
Molecular FormulaC22H15B2F3N4O
Molecular Weight430.01 g/mol
Exact Mass430.14
IUPAC Name—
SMILES[B]C12B(F)c3cc(-c4cc(F)c(N)c(/C=N/C)c4)cc(F)c3CN1C(=O)c1cccnc12
InChIInChI=1S/C22H15B2F3N4O/c1-29-9-13-5-11(8-18(26)19(13)28)12-6-16-15(17(25)7-12)10-31-21(32)14-3-2-4-30-20(14)22(31,23)24(16)27/h2-9H,10,28H2,1H3/b29-9+
InChIKeyUTNXBXIHRDRFKL-GESPGMLMSA-N
XLogP2.36
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.01
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166076461?
The IUPAC name of CID 166076461 (CID 166076461) is not available.
What is the SMILES notation for CID 166076461?
The canonical SMILES for CID 166076461 is [B]C12B(F)c3cc(-c4cc(F)c(N)c(/C=N/C)c4)cc(F)c3CN1C(=O)c1cccnc12.
What is the InChIKey of CID 166076461?
The InChIKey is UTNXBXIHRDRFKL-GESPGMLMSA-N. The full InChI is InChI=1S/C22H15B2F3N4O/c1-29-9-13-5-11(8-18(26)19(13)28)12-6-16-15(17(25)7-12)10-31-21(32)14-3-2-4-30-20(14)22(31,23)24(16)27/h2-9H,10,28H2,1H3/b29-9+.
What are the key properties of CID 166076461?
CID 166076461 has a molecular weight of 430.01 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166076461 is sourced from PubChem (CID 166076461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).