CID 142886211

C21H17BF3N5 — CID 142886211

IUPAC—
SMILES[B]c1cc(C(F)(F)F)cc2[nH]c(N3CCN(c4nccc5ccccc45)CC3)nc12
InChIInChI=1S/C21H17BF3N5/c22-16-11-14(21(23,24)25)12-17-18(16)28-20(27-17)30-9-7-29(8-10-30)19-15-4-2-1-3-13(15)5-6-26-19/h1-6,11-12H,7-10H2,(H,27,28)
InChIKeyQFXKTLBJYXOVAZ-UHFFFAOYSA-N
MW407.21 g/mol
LogP3.25
Rot. Bonds2

About CID 142886211

CID 142886211 (PubChem CID 142886211) has the molecular formula C21H17BF3N5 and a molecular weight of 407.21 g/mol.

Molecular Properties

Compound NameCID 142886211
PubChem CID142886211
Molecular FormulaC21H17BF3N5
Molecular Weight407.21 g/mol
Exact Mass407.15
IUPAC Name—
SMILES[B]c1cc(C(F)(F)F)cc2[nH]c(N3CCN(c4nccc5ccccc45)CC3)nc12
InChIInChI=1S/C21H17BF3N5/c22-16-11-14(21(23,24)25)12-17-18(16)28-20(27-17)30-9-7-29(8-10-30)19-15-4-2-1-3-13(15)5-6-26-19/h1-6,11-12H,7-10H2,(H,27,28)
InChIKeyQFXKTLBJYXOVAZ-UHFFFAOYSA-N
XLogP3.25
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.21
LogP ≤ 53.25
H-Bond Donors ≤ 51
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 142886211?
The IUPAC name of CID 142886211 (CID 142886211) is not available.
What is the SMILES notation for CID 142886211?
The canonical SMILES for CID 142886211 is [B]c1cc(C(F)(F)F)cc2[nH]c(N3CCN(c4nccc5ccccc45)CC3)nc12.
What is the InChIKey of CID 142886211?
The InChIKey is QFXKTLBJYXOVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BF3N5/c22-16-11-14(21(23,24)25)12-17-18(16)28-20(27-17)30-9-7-29(8-10-30)19-15-4-2-1-3-13(15)5-6-26-19/h1-6,11-12H,7-10H2,(H,27,28).
What are the key properties of CID 142886211?
CID 142886211 has a molecular weight of 407.21 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142886211 is sourced from PubChem (CID 142886211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).